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Showing metabocard for Bis(methylthio)methane (HMDB0031317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:17 UTC
Update Date2023-02-21 17:20:21 UTC
HMDB IDHMDB0031317
Secondary Accession Numbers
  • HMDB31317
Metabolite Identification
Common NameBis(methylthio)methane
DescriptionBis(methylthio)methane is found in animal foods. Bis(methylthio)methane is a odorous constituent of white truffle (Tuber magnatum); volatile component of some cheeses and boiled beef aroma. Also found in milk, fish oils, shitake mushroom, truffles, prawns and lobster. Bis(methylthio)methane is an important off-flavour component of foods. Bis(methylthio)methane is used in seasonings. It is used as a primary aromatic ingredient in truffle oil when combined in an olive oil base
Structure
Data?1677000021
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031317 (Bis(methylthio)methane)

  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031317 (Bis(methylthio)methane)

HMDB0031317
     RDKit          3D
Bis(methylthio)methane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.9097    0.2699    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.4528    1.1302 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.4168    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.8294   -0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1851   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.8174    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8429   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    0.6283    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1963    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.9639   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.7150   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.9044   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    0.3753    0.6590 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for HMDB0031317 (Bis(methylthio)methane)

  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031317

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3

> <INCHI_KEY>
LOCDPORVFVOGCR-UHFFFAOYSA-N

> <FORMULA>
C3H8S2

> <MOLECULAR_WEIGHT>
108.226

> <EXACT_MASS>
108.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.352663747251862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(methylsulfanyl)methane

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.817213219

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.0075

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dithiapentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031317 (Bis(methylthio)methane)

HMDB0031317
     RDKit          3D
Bis(methylthio)methane
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.9097    0.2699    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.4528    1.1302 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.4168    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.8294   -0.3182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    0.1851   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.8174    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    0.8429   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560    0.6283    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -1.1963    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -0.9639   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.7150   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.9044   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    0.3753    0.6590 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0031317 (Bis(methylthio)methane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    1    3                                                       
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031317 (Bis(methylthio)methane)

COMPND    HMDB0031317
HETATM    1  C1  UNL     1      -2.910   0.270   0.323  1.00  0.00           C  
HETATM    2  S1  UNL     1      -1.287   0.453   1.130  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.010  -0.417   0.200  1.00  0.00           C  
HETATM    4  S2  UNL     1       1.209   0.829  -0.318  1.00  0.00           S  
HETATM    5  C3  UNL     1       2.901   0.185  -0.331  1.00  0.00           C  
HETATM    6  H1  UNL     1      -3.017  -0.817   0.111  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.929   0.843  -0.613  1.00  0.00           H  
HETATM    8  H3  UNL     1      -3.656   0.628   1.065  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.444  -1.196   0.851  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.427  -0.964  -0.670  1.00  0.00           H  
HETATM   11  H6  UNL     1       3.436   0.715  -1.160  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.875  -0.904  -0.512  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.351   0.375   0.659  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5
CONECT    5   11   12   13
END
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SMILES for HMDB0031317 (Bis(methylthio)methane)

CSCSC
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INCHI for HMDB0031317 (Bis(methylthio)methane)

InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H8S2
Average Molecular Weight108.226
Monoisotopic Molecular Weight108.006741636
IUPAC Namebis(methylsulfanyl)methane
Traditional Name2,4-dithiapentane
CAS Registry Number1618-26-4
SMILES
CSCSC
InChI Identifier
InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3
InChI KeyLOCDPORVFVOGCR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioacetals
Alternative Parents
Substituents
  • Thioacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point147.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.245 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003375
KNApSAcK IDC00054008
Chemspider ID14639
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Dithiapentane
METLIN IDNot Available
PubChem Compound15380
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Trost BM, Nubling C: An asymmetric approach to 2-deoxynucleosides via organosulfur building blocks as chemical chameleons. Carbohydr Res. 1990 Jul 15;202:1-12. [PubMed:2224884 ]
  2. Gereben O, Pusztai L: Molecular conformations and the liquid structure in bis(methylthio)methane and diethyl sulfide: diffraction experiments vs molecular dynamics simulations. J Phys Chem B. 2012 Aug 2;116(30):9114-21. doi: 10.1021/jp3040117. Epub 2012 Jul 13. [PubMed:22746696 ]
  3. Awaleh MO, Baril-Robert F, Reber C, Badia A, Brosse F: Gold(I)-dithioether supramolecular polymers: synthesis, characterization, and luminescence. Inorg Chem. 2008 Apr 21;47(8):2964-74. doi: 10.1021/ic701275k. [PubMed:18366159 ]
  4. Awaleh MO, Badia A, Brisse F: One-dimensional coordination polymers incorporating silver(I) perfluorocarboxylate cuboctahedral clusters and the bis(methylthio)methane ligand. Inorg Chem. 2007 Apr 16;46(8):3185-91. Epub 2007 Mar 16. [PubMed:17361998 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .