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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:34 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032221

Secondary Accession Numbers

HMDB32221

Metabolite Identification

Common Name

Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine

Description

Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine, also known as 1,3,5-dithiazine, perhydro-2,4-dimethyl-6-(1-methylethyl), belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Based on a literature review very few articles have been published on Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032221
     RDKit          3D
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.3423    2.0622    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.1693    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    3.4529    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    2.2409    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.0410   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.1197    0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.3455   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -1.6782   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.8162   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -2.9274    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -2.2178   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.4582   -0.7362 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.1574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.4813    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -0.5207    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.2054    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.6233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    1.3854   -1.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.4936   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    3.0699    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    1.4756    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.3471    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    3.3706    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    4.3319    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.5472    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    2.3262    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.1807   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.9744   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.2334    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.6429   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9305   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -0.8792   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -3.8617   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.1485    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -2.5774    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3682   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -2.7044   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -3.0140   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.1169   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    0.4841    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.4853    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -1.5155    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.8896    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -0.4171    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -0.8103    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -1.0087   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.4206   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.3157   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
 13 18  1  0
 18  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
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  7 30  1  0
  8 31  1  0
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  9 33  1  0
 10 34  1  0
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 13 40  1  0
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 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END


  Mrv0541 05061306252D          

 18 18  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3

> <INCHI_KEY>
RQGPQWUKHADVPF-UHFFFAOYSA-N

> <FORMULA>
C15H31NS2

> <MOLECULAR_WEIGHT>
289.543

> <EXACT_MASS>
289.189791377

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10696318969489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.4923173510000005

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.366979093845049

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.20179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032221
     RDKit          3D
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.3423    2.0622    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.1693    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    3.4529    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    2.2409    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.0410   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.1197    0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.3455   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -1.6782   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.8162   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -2.9274    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -2.2178   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.4582   -0.7362 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.1574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.4813    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -0.5207    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.2054    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.6233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    1.3854   -1.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.4936   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    3.0699    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    1.4756    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.3471    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    3.3706    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    4.3319    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.5472    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    2.3262    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.1807   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.9744   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.2334    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.6429   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9305   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -0.8792   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -3.8617   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.1485    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -2.5774    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3682   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -2.7044   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -3.0140   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.1169   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    0.4841    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.4853    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -1.5155    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.8896    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -0.4171    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -0.8103    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -1.0087   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.4206   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.3157   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7   10   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   15                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    4    8                                                  
CONECT   12    5    6    9                                                  
CONECT   13    7   16   17                                                  
CONECT   14    8   16   18                                                  
CONECT   15    9   17   18                                                  
CONECT   16   13   14                                                       
CONECT   17   13   15                                                       
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0032221
HETATM    1  C1  UNL     1      -3.342   2.062   0.289  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.148   2.169   1.177  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.285   3.453   1.997  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.840   2.241   0.474  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.534   1.041  -0.395  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.516  -0.120   0.428  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.204  -1.345  -0.241  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.126  -1.678  -1.381  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.553  -1.816  -0.926  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.677  -2.927   0.112  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.429  -2.218  -2.088  1.00  0.00           C  
HETATM   12  S1  UNL     1       1.532  -1.458  -0.736  1.00  0.00           S  
HETATM   13  C11 UNL     1       2.304   0.157  -0.889  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.196   0.481   0.271  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.322  -0.521   0.417  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.217  -0.205   1.572  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.078  -0.623  -0.897  1.00  0.00           C  
HETATM   18  S2  UNL     1       1.048   1.385  -1.194  1.00  0.00           S  
HETATM   19  H1  UNL     1      -3.179   1.494  -0.639  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.756   3.070   0.120  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.121   1.476   0.859  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.147   1.347   1.940  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.175   3.371   2.663  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.426   4.332   1.362  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.382   3.547   2.650  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.046   2.326   1.254  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.777   3.181  -0.113  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.294   0.974  -1.212  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.463  -0.233   0.852  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.357  -2.164   0.525  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.808  -2.643  -1.816  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.089  -0.930  -2.194  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.868  -0.879  -0.470  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.209  -3.862  -0.228  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.775  -3.148   0.242  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.328  -2.577   1.094  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.747  -1.368  -2.707  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.343  -2.704  -1.641  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.910  -3.014  -2.655  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.969   0.117  -1.800  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.598   0.484   1.207  1.00  0.00           H  
HETATM   42  H24 UNL     1       3.627   1.485   0.139  1.00  0.00           H  
HETATM   43  H25 UNL     1       3.861  -1.515   0.584  1.00  0.00           H  
HETATM   44  H26 UNL     1       5.143   0.890   1.808  1.00  0.00           H  
HETATM   45  H27 UNL     1       6.290  -0.417   1.322  1.00  0.00           H  
HETATM   46  H28 UNL     1       4.926  -0.810   2.446  1.00  0.00           H  
HETATM   47  H29 UNL     1       6.104  -1.009  -0.708  1.00  0.00           H  
HETATM   48  H30 UNL     1       5.105   0.421  -1.308  1.00  0.00           H  
HETATM   49  H31 UNL     1       4.536  -1.316  -1.565  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6   18   28
CONECT    6    7   29
CONECT    7    8   12   30
CONECT    8    9   31   32
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13
CONECT   13   14   18   40
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44   45   46
CONECT   17   47   48   49
END

HMDB0032221
     RDKit          3D
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine
 49 49  0  0  0  0  0  0  0  0999 V2000
   -3.3423    2.0622    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.1693    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    3.4529    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    2.2409    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.0410   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.1197    0.4275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -1.3455   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -1.6782   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.8162   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -2.9274    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -2.2178   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -1.4582   -0.7362 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.1574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.4813    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -0.5207    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.2054    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -0.6233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    1.3854   -1.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.4936   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    3.0699    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    1.4756    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.3471    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    3.3706    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    4.3319    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.5472    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    2.3262    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    3.1807   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    0.9744   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -0.2334    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.1640    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.6429   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.9305   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -0.8792   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -3.8617   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.1485    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -2.5774    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -1.3682   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -2.7044   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -3.0140   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.1169   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975    0.4841    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.4853    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -1.5155    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.8896    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -0.4171    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -0.8103    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -1.0087   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    0.4206   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.3157   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5-Dithiazine, perhydro-2,4-dimethyl-6-(1-methylethyl)	HMDB
5,6-Dihydro-2,4-dimethyl-6-isopropyl-4H-1,3,5-dithiazine	HMDB

Chemical Formula

C₁₅H₃₁NS₂

Average Molecular Weight

289.543

Monoisotopic Molecular Weight

289.189791377

IUPAC Name

2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane

Traditional Name

2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane

CAS Registry Number

74595-94-1

SMILES

CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1

InChI Identifier

InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3

InChI Key

RQGPQWUKHADVPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azacyclic compounds

Sub Class

Dithiazinanes

Direct Parent

1,3,5-dithiazinanes

Alternative Parents

Substituents

1,3,5-dithiazinane
Thioacetal
Dialkylthioether
Hemithioaminal
Thioether
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0032221)

Cellular substructure

Membrane (HMDB: HMDB0032221)

Source

Endogenous

Endogenous (HMDB: HMDB0032221)

Exogenous

Food

Food (HMDB: HMDB0032221)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.91	ALOGPS
logP	5.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.2 m³·mol⁻¹	ChemAxon
Polarizability	36.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.396	31661259
DarkChem	[M-H]-	165.92	31661259
DeepCCS	[M+H]+	173.839	30932474
DeepCCS	[M-H]-	171.481	30932474
DeepCCS	[M-2H]-	205.172	30932474
DeepCCS	[M+Na]+	180.399	30932474
AllCCS	[M+H]+	167.3	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	170.1	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine	CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1	2370.9	Standard polar	33892256
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine	CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1	1789.2	Standard non polar	33892256
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine	CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1	1923.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine,1TMS,isomer #1	CC(C)CC1SC(CC(C)C)N([Si](C)(C)C)C(CC(C)C)S1	2069.0	Semi standard non polar	33892256
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine,1TMS,isomer #1	CC(C)CC1SC(CC(C)C)N([Si](C)(C)C)C(CC(C)C)S1	1928.4	Standard non polar	33892256
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine,1TBDMS,isomer #1	CC(C)CC1SC(CC(C)C)N([Si](C)(C)C(C)(C)C)C(CC(C)C)S1	2281.1	Semi standard non polar	33892256
Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine,1TBDMS,isomer #1	CC(C)CC1SC(CC(C)C)N([Si](C)(C)C(C)(C)C)C(CC(C)C)S1	2125.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-4490000000-435cf8594ef4baea4524	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0006-1290000000-8b41f79d76d27daf8925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0fdo-2590000000-c7b47ab975dc9cfeb23d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 40V, Positive-QTOF	splash10-1000-9400000000-6b3a450cb7d0609e9bcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 10V, Negative-QTOF	splash10-0f79-1930000000-45c4c89b8f7a8efd71ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 20V, Negative-QTOF	splash10-0udr-3900000000-ed277bdd1c7f1f08ac12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 40V, Negative-QTOF	splash10-001i-5900000000-b41ec12a4ac700b72347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 10V, Positive-QTOF	splash10-0006-0090000000-691aea92afedb6995644	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 20V, Positive-QTOF	splash10-0006-1390000000-068e4604c053c1c5e120	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 40V, Positive-QTOF	splash10-0uxr-9720000000-0c0ec71aae6b5034908d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 10V, Negative-QTOF	splash10-000i-0090000000-c6ca9e7660a09b36a766	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 20V, Negative-QTOF	splash10-000i-0090000000-523b6184e8d6f0b34aaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 40V, Negative-QTOF	splash10-00yr-3690000000-8f723b53e53de231c342	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009292

KNApSAcK ID

Not Available

Chemspider ID

21106002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46941523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine (HMDB0032221)

MOL for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

3D MOL for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

3D SDF for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

3D-SDF for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

PDB for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

3D PDB for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

SMILES for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

INCHI for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

Structure for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

3D Structure for HMDB0032221 (Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra