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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:39:24 UTC
Update Date2019-07-23 06:19:10 UTC
HMDB IDHMDB0035646
Secondary Accession Numbers
  • HMDB35646
Metabolite Identification
Common NameMethyl 2-(methylthio)acetate
DescriptionMethyl 2-(methylthio)acetate, also known as methyl (methylsulfanyl)acetate, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl 2-(methylthio)acetate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). Methyl 2-(methylthio)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 2-(methylthio)acetate is a cooked, cooked potato, and fruity.
Structure
Data?1563862750
Synonyms
ValueSource
Methyl 2-(methylthio)acetic acidGenerator
(Methylthio)acetic acidHMDB
Acetic acid, (methylthio)-, methyl esterHMDB
Methyl (methylithio)acetateHMDB
Methyl (methylmercapto)acetateHMDB
Methyl (methylsulfanyl)acetateHMDB
Methyl (methylthio)acetateHMDB
Methyl methylthioacetateHMDB
Methyl S-methylthioglycolateHMDB
S-MethylthioglycolateHMDB
Methyl 2-(methylsulfanyl)acetic acidGenerator
Methyl 2-(methylsulphanyl)acetateGenerator
Methyl 2-(methylsulphanyl)acetic acidGenerator
Chemical FormulaC4H8O2S
Average Molecular Weight120.17
Monoisotopic Molecular Weight120.02450019
IUPAC Namemethyl 2-(methylsulfanyl)acetate
Traditional Namemethyl 2-(methylsulfanyl)acetate
CAS Registry Number16630-66-3
SMILES
COC(=O)CSC
InChI Identifier
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChI KeyHZYCAKGEXXKCDM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

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 Solubility23.3 g/LALOGPS
logP0.38ALOGPS
logP0.54ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.89 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vk-9100000000-67a8c3aad821bd0d4729Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-5900000000-d27c31172cfaf2433377Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9700000000-09525c11b421c156f7c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-9000000000-76814fc95f00800d4639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-8900000000-735fb8745631ac6c79fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-5900000000-43fb422595b3ab7f1414Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-e8b17dc52dd79173ec4bSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB014356
KNApSAcK IDNot Available
Chemspider ID77131
KEGG Compound IDC03173
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85522
PDB IDNot Available
ChEBI ID47870
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .