Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:55 UTC
Update Date2021-10-13 08:25:47 UTC
HMDB IDHMDB0040263
Secondary Accession Numbers
  • HMDB40263
Metabolite Identification
Common NameEthyl 2-(methylthio)acetate
DescriptionEthyl 2-(methylthio)acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl 2-(methylthio)acetate is an apricot, citrus, and earthy tasting compound. Ethyl 2-(methylthio)acetate has been detected, but not quantified in, fruits and muskmelons (Cucumis melo). This could make ethyl 2-(methylthio)acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-(methylthio)acetate.
Structure
Data?1563863514
Synonyms
ValueSource
Ethyl 2-(methylthio)acetic acidGenerator
(methylthio)Acetic acid ethyl esterHMDB
Acetic acid, (methylthio)-, ethyl esterHMDB
Ethyl (methylsulfanyl)acetateHMDB
Ethyl (methylthio)acetateHMDB
Ethyl 2-(methylthio)-acetateHMDB
Ethyl alpha(methylthio)acetateHMDB
Ethyl alpha-(methylthio)acetateHMDB
FEMA 3835HMDB
Methylsulfanyl-acetic acid ethyl esterHMDB
Methylthioacetic acid ethyl esterHMDB
Ethyl 2-(methylsulfanyl)acetic acidGenerator
Ethyl 2-(methylsulphanyl)acetateGenerator
Ethyl 2-(methylsulphanyl)acetic acidGenerator
Chemical FormulaC5H10O2S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
IUPAC Nameethyl 2-(methylsulfanyl)acetate
Traditional Nameethyl 2-(methylsulfanyl)acetate
CAS Registry Number4455-13-4
SMILES
CCOC(=O)CSC
InChI Identifier
InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
InChI KeyMDIAKIHKBBNYHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 to 72.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.064 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14 g/LALOGPS
logP10(1) g/LALOGPS
logP10(0.89) g/LChemAxon
logS10(-0.98) g/LALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.64 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.52731661259
DarkChem[M-H]-122.25331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-(methylthio)acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9000000000-a97962981565467aa12a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-(methylthio)acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 10V, Positive-QTOFsplash10-000i-4900000000-3a383cde730b0a0f36a72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 20V, Positive-QTOFsplash10-000i-9400000000-e810baf1f2d9030fc1112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 40V, Positive-QTOFsplash10-007a-9000000000-baa2c4a984ce5298cb5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 10V, Negative-QTOFsplash10-000b-9200000000-d88a2e2fdc55b267fd242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 20V, Negative-QTOFsplash10-0012-9300000000-728d7afb06e51d834d092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 40V, Negative-QTOFsplash10-052p-9000000000-2a2a0f7eb179efb33a142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 10V, Positive-QTOFsplash10-01p9-9200000000-84542e78b1c71d8bba052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 20V, Positive-QTOFsplash10-03di-9000000000-0ff8b1e30c27d025da132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 40V, Positive-QTOFsplash10-03dj-9000000000-b59b2bf61ac2ea94184d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 10V, Negative-QTOFsplash10-0002-9300000000-551e6d05cc477b377d212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-(methylthio)acetate 40V, Negative-QTOFsplash10-0007-9000000000-c2233549e80e2f2a171c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDFDB019980
KNApSAcK IDNot Available
Chemspider ID70575
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78199
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027861
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.. .