Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2019-11-26 03:18:00 UTC
Primary IDFDB019896
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethanedithiol
DescriptionMethanedithiol, also known as dimercaptomethane or dithiomethane, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanedithiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Methanedithiol is a pungent tasting compound. Methanedithiol has been detected, but not quantified in, mushrooms and onion-family vegetables. This could make methanedithiol a potential biomarker for the consumption of these foods.
CAS Number6725-64-0
Structure
Thumb
Synonyms
SynonymSource
DimercaptomethaneHMDB
DithiomethaneHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.06 g/LALOGPS
logP0.55ALOGPS
logP1.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.71 m³·mol⁻¹ChemAxon
Polarizability8.24 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCH4S2
IUPAC namemethanedithiol
InChI IdentifierInChI=1S/CH4S2/c2-1-3/h2-3H,1H2
InChI KeyINBDPOJZYZJUDA-UHFFFAOYSA-N
Isomeric SMILESSCS
Average Molecular Weight80.172
Monoisotopic Molecular Weight79.975441508
Classification
Description belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 14.98%; H 5.03%; S 79.99%DFC
Melting PointNot Available
Boiling PointBp80 58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn25D 1.5840DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9000000000-e8dc23db137b5cd6bdbcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-8e0952b42b9ee6692f4bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-b0d8d40f7a240968a0b7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-fc8cdbae2ba8d3f1c06aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-9000000000-a481320a238b760d986aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-9107fe421064887dc687JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-9000000000-429a754bd29dc4a45982JSpectraViewer
ChemSpider ID122421
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID138818
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40184
CRC / DFC (Dictionary of Food Compounds) IDMFQ72-H:MFQ72-H
EAFUS ID948
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1590331
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference