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Showing metabocard for 2,4,6-Trimethyl-1,3,5-trithiane (HMDB0031671)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:45 UTC
Update Date2022-03-07 02:53:04 UTC
HMDB IDHMDB0031671
Secondary Accession Numbers
  • HMDB31671
Metabolite Identification
Common Name2,4,6-Trimethyl-1,3,5-trithiane
Description2,4,6-Trimethyl-1,3,5-trithiane, also known as thioacetaldehyde or 1,3,5-trithiane, 2,4,6-trimethyl, #1, belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. Based on a literature review very few articles have been published on 2,4,6-Trimethyl-1,3,5-trithiane.
Structure
Data?1563862154
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

  Mrv0541 05061306032D          

  9  9  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
    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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

HMDB0031671
     RDKit          3D
2,4,6-Trimethyl-1,3,5-trithiane
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0108   -2.1957   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -1.1948   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.4704   -0.2699 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.1376   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.5110   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.4715   -0.1272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.4105    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.7853    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.4978   -0.7274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -1.8043   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -3.1600   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -2.4288    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.4898   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.0739   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -1.3584   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.9293    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.3259    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.8619    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    3.1839    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    2.7085    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    3.5088   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

  Mrv0541 05061306032D          

  9  9  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
    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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031671

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC(C)SC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

> <INCHI_KEY>
XQVYLDFSPBXACS-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78842872313477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-1,3,5-trithiane

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3882807990000003

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.7417

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioacetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

HMDB0031671
     RDKit          3D
2,4,6-Trimethyl-1,3,5-trithiane
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.0108   -2.1957   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -1.1948   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -1.4704   -0.2699 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.1376   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.5110   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.4715   -0.1272 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    1.4105    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.7853    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403    0.4978   -0.7274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -1.8043   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -3.1600   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -2.4288    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -1.4898   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.0739   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -1.3584   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.9293    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.3259    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.8619    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    3.1839    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    2.7085    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    3.5088   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0031671 (2,4,6-Trimethyl-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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7    8                                                  
CONECT    5    2    7    9                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5                                                       
CONECT    8    4    6                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

COMPND    HMDB0031671
HETATM    1  C1  UNL     1      -2.011  -2.196  -0.236  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.081  -1.195  -0.930  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.572  -1.470  -0.270  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.718  -0.138  -0.677  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.058  -0.511  -0.040  1.00  0.00           C  
HETATM    6  S2  UNL     1       1.135   1.471  -0.127  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.595   1.411   0.420  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.119   2.785   0.663  1.00  0.00           C  
HETATM    9  S3  UNL     1      -1.640   0.498  -0.727  1.00  0.00           S  
HETATM   10  H1  UNL     1      -3.038  -1.804  -0.145  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.960  -3.160  -0.798  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.580  -2.429   0.776  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.057  -1.490  -2.014  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.929  -0.074  -1.775  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.445  -1.358  -0.646  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.854  -0.929   0.975  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.747   0.326   0.019  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.632   0.862   1.400  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.610   3.184   1.581  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.213   2.709   0.894  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.922   3.509  -0.135  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9   13
CONECT    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7
CONECT    7    8    9   18
CONECT    8   19   20   21
END
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SMILES for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

CC1SC(C)SC(C)S1
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INCHI for HMDB0031671 (2,4,6-Trimethyl-1,3,5-trithiane)

InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithianeHMDB
1,3,5-Trimethyl-2,4,6-trithianeHMDB
1,3,5-Trimethyl-S-trithianeHMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #1HMDB
1,3,5-Trithiane, 2,4,6-trimethyl, #2HMDB
2,4,6-Trimethyl-S-trithianeHMDB
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)HMDB
2E, 4E,6E-Trimethyl-1,3,5-trithianeHMDB
2E,4E,6E-Trimethyl-1,3,5-trithianeHMDB
ThioacetaldehydeHMDB
Thioacetaldehyde cyclic trimerHMDB
Thioacetaldehyde trimerHMDB
TrithioacetaldehydeHMDB
Chemical FormulaC6H12S3
Average Molecular Weight180.354
Monoisotopic Molecular Weight180.010112454
IUPAC Name2,4,6-trimethyl-1,3,5-trithiane
Traditional Namethioacetaldehyde
CAS Registry Number2765-04-0
SMILES
CC1SC(C)SC(C)S1
InChI Identifier
InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChI KeyXQVYLDFSPBXACS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithianes
Sub ClassNot Available
Direct ParentTrithianes
Alternative Parents
Substituents
  • Trithiane
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point101 °CNot Available
Boiling Point246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.546 (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 IDFDB008331
KNApSAcK IDNot Available
Chemspider ID16728
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17696
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583961
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.. .