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Showing metabocard for 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane (HMDB0040243)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:45 UTC
Update Date2022-03-07 02:56:31 UTC
HMDB IDHMDB0040243
Secondary Accession Numbers
  • HMDB40243
Metabolite Identification
Common Name2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
Description2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl. 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane is a blackberry, burnt, and earthy tasting compound. Based on a literature review very few articles have been published on 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

  Mrv0541 05061311422D          

 12 12  0  0  0  0            999 V2000
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    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 S   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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  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 HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

HMDB0040243
     RDKit          3D
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3668   -0.7943   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.1233    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.0887    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.0752    1.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -1.3019    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.1974    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -2.7230   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.0991   -1.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5336   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.4806   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0915    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5288   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.0187   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.7356   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.1418   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.5307    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2017    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.1364    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.6392    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7724    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.2083    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.3998    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.1407   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.7653   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.9719   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.8706   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.3209   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4003    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.0111    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4343    0.1189 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

  Mrv0541 05061311422D          

 12 12  0  0  0  0            999 V2000
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    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 S   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
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  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>
HMDB0040243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC(C)(C)SC(C)(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

> <INCHI_KEY>
NBNWHQAWKFYFKI-UHFFFAOYSA-N

> <FORMULA>
C9H18S3

> <MOLECULAR_WEIGHT>
222.434

> <EXACT_MASS>
222.057062646

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.114018365983657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexamethyl-1,3,5-trithiane

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.051249972

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.67450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethyl-1,3,5-trithiane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

HMDB0040243
     RDKit          3D
2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3668   -0.7943   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -0.1233    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.0887    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -1.0752    1.2249 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -1.3019    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.1974    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -2.7230   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.0991   -1.1737 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5336   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    2.4806   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.0915    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5288   -0.0482 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -1.0187   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -1.7356   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.1418   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.5307    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2017    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    1.1364    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.6392    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.7724    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -2.2083    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -3.3998    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -3.1407   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.7653   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.9719   -2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    2.8706   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    3.3209   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4003    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.0111    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.4343    0.1189 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

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       4.184   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.194  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.517   0.267   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  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+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    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    1    2   10   11                                             
CONECT    8    3    4   10   12                                             
CONECT    9    5    6   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 HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

COMPND    HMDB0040243
HETATM    1  C1  UNL     1       2.367  -0.794  -0.711  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.738  -0.123   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.812   0.089   1.540  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.416  -1.075   1.225  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.006  -1.302   0.170  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.325  -1.197   0.908  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.939  -2.723  -0.403  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.012  -0.099  -1.174  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.498   1.534  -0.646  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.667   2.481  -1.824  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.370   2.092   0.472  1.00  0.00           C  
HETATM   12  S3  UNL     1       1.199   1.529  -0.048  1.00  0.00           S  
HETATM   13  H1  UNL     1       3.451  -1.019  -0.515  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.906  -1.736  -1.002  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.365  -0.142  -1.626  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.635  -0.531   2.439  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.807  -0.202   1.142  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.859   1.136   1.883  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.070  -0.639   0.280  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.220  -0.772   1.920  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.798  -2.208   1.057  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.580  -3.400   0.236  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.068  -3.141  -0.363  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.397  -2.765  -1.419  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.502   1.972  -2.797  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.700   2.871  -1.818  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.033   3.321  -1.689  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.394   1.400   1.324  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.830   3.011   0.845  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.346   2.434   0.119  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   12
CONECT    3   16   17   18
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   19   20   21
CONECT    7   22   23   24
CONECT    8    9
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

CC1(C)SC(C)(C)SC(C)(C)S1
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INCHI for HMDB0040243 (2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane)

InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
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Synonyms
ValueSource
2,2,4,4,6,6-Hexamethyl-S-trithianeHMDB
2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)HMDB
FEMA 3475HMDB
Hexamethyl-1,3,5-trithianeHMDB
Hexamethyl-S-trithianeHMDB
TrithioacetoneHMDB
Chemical FormulaC9H18S3
Average Molecular Weight222.434
Monoisotopic Molecular Weight222.057062646
IUPAC Namehexamethyl-1,3,5-trithiane
Traditional Namehexamethyl-1,3,5-trithiane
CAS Registry Number828-26-2
SMILES
CC1(C)SC(C)(C)SC(C)(C)S1
InChI Identifier
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
InChI KeyNBNWHQAWKFYFKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • Trithiane
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point21.8 °CNot Available
Boiling Point105.00 to 107.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0.011 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.687 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019958
KNApSAcK IDNot Available
Chemspider ID12678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrithioacetone
METLIN IDNot Available
PubChem Compound13233
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036401
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.. .