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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:32 UTC
Update Date2019-01-11 19:42:01 UTC
HMDB IDHMDB0031189
Secondary Accession Numbers
  • HMDB31189
Metabolite Identification
Common NameS-Methyl thioacetate
DescriptionS-Methyl thioacetate is found in alcoholic beverages. S-Methyl thioacetate is found in melon, strawberry, passion fruit, onion, cheese, cooked meats, beer, whiskies, wines and coffee. S-Methyl thioacetate is a flavouring agent
Structure
Data?1547235721
Synonyms
ValueSource
CH3C(O)SCH3ChEBI
Ethanethioic acid, S-methyl esterChEBI
Methanethiol acetateChEBI
Methyl ethanethioateChEBI
Methyl thioacetateChEBI
MethylthioacetateChEBI
Thioacetic acid S-methyl esterChEBI
S-Methyl thioacetic acidGenerator
Ethanethioate, S-methyl esterGenerator
Methanethiol acetic acidGenerator
Methyl ethanethioic acidGenerator
Methyl thioacetic acidGenerator
Methylthioacetic acidGenerator
Thioacetate S-methyl esterGenerator
Acetic acid, thio-, S-methyl esterHMDB
Ethanethioic acid, methyl esterHMDB
FEMA 3876HMDB
Methyl thiolacetateHMDB
S-Methyl ethanethioateHMDB
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name1-(methylsulfanyl)ethan-1-one
Traditional NameS-methyl thioacetate
CAS Registry Number1534-08-3
SMILES
CSC(C)=O
InChI Identifier
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
InChI KeyOATSQCXMYKYFQO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility26.8 g/LALOGPS
logP0.27ALOGPS
logP0.68ChemAxon
logS-0.53ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.71 m³·mol⁻¹ChemAxon
Polarizability9.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-acf52a7cda2b01e773e6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-9b117497642288ee79adJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-0f5a3e11b8ae281303c2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-daceb77a315cb00a0891JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e202b2179340779ed581JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1baf8c2c5814ad63a1fcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-f6ee3849187945ff1dcdJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003209
KNApSAcK IDNot Available
Chemspider ID66391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73750
PDB IDNot Available
ChEBI ID51280
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.. .