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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:30 UTC
Update Date2017-12-07 03:20:29 UTC
HMDB IDHMDB0032739
Secondary Accession Numbers
  • HMDB32739
Metabolite Identification
Common NameS-Methyl methanesulfinothioate
DescriptionS-methyl methanesulfinothioate, also known as S-methylmethane thiosulfinic acid or dimethyl thiosulfinate, is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-methyl methanesulfinothioate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). S-methyl methanesulfinothioate can be found in soft-necked garlic, which makes S-methyl methanesulfinothioate a potential biomarker for the consumption of this food product. S-Methyl methanesulfinothioate is found in garden onion. S-Methyl methanesulfinothioate is a constituent of Allium species..
Structure
Thumb
Synonyms
ValueSource
S-Methylmethane thiosulfinateChEMBL
S-Methylmethane thiosulfinic acidGenerator
S-Methylmethane thiosulphinateGenerator
S-Methylmethane thiosulphinic acidGenerator
S-Methyl methanesulfinothioic acidGenerator
S-Methyl methanesulphinothioateGenerator
S-Methyl methanesulphinothioic acidGenerator
Dimethyl thiosulfinateHMDB
Dimethyldisulfide, S-oxideHMDB
Methanesulfinic acid, thio-, S-methyl ester (6ci,7ci,8ci)HMDB
Methanesulfinothioic acid, S-methyl esterHMDB
Methyl methane thiosulphinateHMDB
Methyl methanethiosulfinateHMDB
S-Methyl methanethiosulfinateHMDB
S-Methyl thiomethanesulfinateHMDB
Methyl methanethiosulfinate, (+-)-isomerMeSH
Methyl methane thiosulfinateMeSH
Methyl methanethiosulfinate, (R)-isomerMeSH
Methyl methanethiosulfinate, (S)-isomerMeSH
Chemical FormulaC2H6OS2
Average Molecular Weight110.198
Monoisotopic Molecular Weight109.986006194
IUPAC Name(methanesulfinylsulfanyl)methane
Traditional Name(methanesulfinylsulfanyl)methane
CAS Registry Number13882-12-7
SMILES
CSS(C)=O
InChI Identifier
InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3
InChI KeyRRGUMJYEQDVBFP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiosulfinic acid esters
Sub ClassNot Available
Direct ParentThiosulfinic acid esters
Alternative Parents
Substituents
  • Thiosulfinic acid ester
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility53.4 g/LALOGPS
logP-0.88ALOGPS
logP0.45ChemAxon
logS-0.31ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.72 m³·mol⁻¹ChemAxon
Polarizability10.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-bc9e61b219b5a9e780acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-e8d828312433b069cbefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-9400000000-5fa77d797eec5331dbe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-428c4c26ab83671c9d2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-6900000000-8bc1b221382ad9419698View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-256af55685110e7838d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9000000000-6a96e05da8b14a843afeView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationNot 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
FoodDB IDFDB003592
KNApSAcK IDNot Available
Chemspider ID85904
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95200
PDB IDNot Available
ChEBI IDNot Available
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.. .