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Showing metabocard for Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine (HMDB0040335)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:00 UTC
Update Date2022-03-07 02:56:33 UTC
HMDB IDHMDB0040335
Secondary Accession Numbers
  • HMDB40335
Metabolite Identification
Common NameDihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine
DescriptionDihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 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. Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine is a cocoa, peanut, and roasted tasting compound. Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine has been detected, but not quantified in, mollusks. This could make dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine.
Structure
Data?1563863539
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)


  Mrv0541 05061311462D          

 12 12  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -1.4289    0.0000    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

HMDB0040335
     RDKit          3D
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.9395   -0.6441    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.1858    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9179   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7715   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.0992   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.3706   -0.8229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.7930   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.0290   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.0930    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1457    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    2.1385    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.1331    0.6530 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.3141    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -1.7058    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5398    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.9026    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.3012   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    1.9467   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.0396   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.4883   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -1.3014    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    0.3916   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.2249   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.4332    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -2.7735   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.6500   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.5290    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.5566    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    1.8722    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    2.0741   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    3.1550    0.4859 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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3D SDF for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)


  Mrv0541 05061311462D          

 12 12  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -1.4289    0.0000    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040335

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1SC(C)NC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3

> <INCHI_KEY>
FVPPILNIVWRBNY-UHFFFAOYSA-N

> <FORMULA>
C9H19NS2

> <MOLECULAR_WEIGHT>
205.384

> <EXACT_MASS>
205.095890993

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10362654439711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.7553955723333337

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.871480370798539

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.964999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

HMDB0040335
     RDKit          3D
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.9395   -0.6441    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.1858    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9179   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.7715   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887   -0.0992   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.3706   -0.8229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.7930   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.0290   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.0930    0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.1457    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    2.1385    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.1331    0.6530 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.3141    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -1.7058    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5398    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.9026    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.3012   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    1.9467   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.0396   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -1.4883   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -1.3014    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    0.3916   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.2249   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -2.4332    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -2.7735   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.6500   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.5290    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.5566    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    1.8722    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    2.0741   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    3.1550    0.4859 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    6    9                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    5   11   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

COMPND    HMDB0040335
HETATM    1  C1  UNL     1       3.939  -0.644   0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.766   0.186   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.209   0.918  -1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.631  -0.772  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.389  -0.099  -0.542  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.870  -1.371  -0.823  1.00  0.00           S  
HETATM    7  C6  UNL     1      -2.509  -0.793  -0.328  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.404  -2.029  -0.212  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.544  -0.093   0.876  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.888   1.146   0.969  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.606   2.138   0.046  1.00  0.00           C  
HETATM   12  S2  UNL     1      -0.132   1.133   0.653  1.00  0.00           S  
HETATM   13  H1  UNL     1       4.898  -0.314   0.229  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.816  -1.706   0.406  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.046  -0.540   1.796  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.498   0.903   1.006  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.922   0.301  -1.892  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.795   1.947  -1.087  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.315   1.040  -0.995  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.955  -1.488  -0.849  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.422  -1.301   0.900  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.587   0.392  -1.525  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.923  -0.225  -1.210  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.293  -2.433   0.807  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.172  -2.773  -1.004  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.445  -1.650  -0.294  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.900  -0.529   1.710  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.048   1.557   2.002  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.696   1.872   0.003  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.226   2.074  -0.973  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.529   3.155   0.486  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   12   22
CONECT    6    7
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   11   12   28
CONECT   11   29   30   31
END
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SMILES for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

CC(C)CC1SC(C)NC(C)S1
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INCHI for HMDB0040335 (Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine)

InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H19NS2
Average Molecular Weight205.384
Monoisotopic Molecular Weight205.095890993
IUPAC Name4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
Traditional Name4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane
CAS Registry Number101517-87-7
SMILES
CC(C)CC1SC(C)NC(C)S1
InChI Identifier
InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3
InChI KeyFVPPILNIVWRBNY-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzacyclic compounds
Sub ClassDithiazinanes
Direct Parent1,3,5-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point104.00 to 115.00 °C. @ 2.50 mm HgThe Good Scents Company Information System
Water Solubility1562 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.896 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.66ALOGPS
logP2.76ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)5.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.96 m³·mol⁻¹ChemAxon
Polarizability24.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.03631661259
DarkChem[M-H]-144.65431661259
DeepCCS[M+H]+150.77430932474
DeepCCS[M-H]-148.17230932474
DeepCCS[M-2H]-184.10730932474
DeepCCS[M+Na]+159.62630932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+144.932859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-149.532859911
AllCCS[M+HCOO]-151.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazineCC(C)CC1SC(C)NC(C)S11937.4Standard polar33892256
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazineCC(C)CC1SC(C)NC(C)S11385.4Standard non polar33892256
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazineCC(C)CC1SC(C)NC(C)S11509.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine,1TMS,isomer #1CC(C)CC1SC(C)N([Si](C)(C)C)C(C)S11632.2Semi standard non polar33892256
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine,1TMS,isomer #1CC(C)CC1SC(C)N([Si](C)(C)C)C(C)S11492.8Standard non polar33892256
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1CC(C)CC1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S11869.0Semi standard non polar33892256
Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine,1TBDMS,isomer #1CC(C)CC1SC(C)N([Si](C)(C)C(C)(C)C)C(C)S11696.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-f8cc001c5d036b0cfdaa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOFsplash10-0a4i-1290000000-e381fa7f75192857b24b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOFsplash10-0a4i-9870000000-1ccd6c21a1c0d98425d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOFsplash10-0bvi-9200000000-66d7fe076badec0088f22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOFsplash10-0udi-1900000000-504029d44fb081f2ae112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOFsplash10-0udi-7900000000-3dbd5e7858a52ba200ba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOFsplash10-0a59-9000000000-6f6d10e24c0e80ddd5962017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Negative-QTOFsplash10-0udi-0590000000-f475cc43aa75f83201a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Negative-QTOFsplash10-0udi-1490000000-7573b3372d848b0f8b862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Negative-QTOFsplash10-001r-6900000000-34ca896587a54617a8092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 10V, Positive-QTOFsplash10-0a4i-0090000000-8c111527fc39783068812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 20V, Positive-QTOFsplash10-0a4i-4950000000-59b8f2c311c98b10527a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine 40V, Positive-QTOFsplash10-0006-9100000000-19837df5e949cecd94652021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020060
KNApSAcK IDNot Available
Chemspider ID461063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529056
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .