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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:49 UTC
Update Date2019-07-23 06:31:40 UTC
HMDB IDHMDB0040170
Secondary Accession Numbers
  • HMDB40170
Metabolite Identification
Common Name(Methylthio)acetone
Description(Methylthio)acetone, also known as 2-thia-4-pentanone or fema 3882, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (Methylthio)acetone is an extremely weak basic (essentially neutral) compound (based on its pKa) (Methylthio)acetone is a melon. Outside of the human body, (methylthio)acetone has been detected, but not quantified in, fats and oils and pulses. This could make (methylthio)acetone a potential biomarker for the consumption of these foods.
Structure
Data?1563863500
Synonyms
ValueSource
(Methylthio)acetone, 8ciHMDB
1-(Methylthio)-2-propanone, 9ciHMDB
1-Methylsulfanyl-propan-2-oneHMDB
1-Methylthio-2-propanoneHMDB
2-Thia-4-pentanoneHMDB
FEMA 3882HMDB
1-(Methylsulphanyl)propan-2-oneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name1-(methylsulfanyl)propan-2-one
Traditional Name1-(methylsulfanyl)propan-2-one
CAS Registry Number14109-72-9
SMILES
CSCC(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChI KeyUKFADLGENFFWHR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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

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 Solubility17.5 g/LALOGPS
logP1.08ALOGPS
logP0.72ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)18.72ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.68 m³·mol⁻¹ChemAxon
Polarizability11.23 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, Positivesplash10-0006-9000000000-3fb343c17efc053fb305Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-e826a080fadc0338c008Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9800000000-1a01d2c0e8e73801c6e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-290a872c21fcf19c8e52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4900000000-6a7ce073a600d1337247Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9600000000-583dded472b4fb5d90aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-481d3747310c6378511dSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019880
KNApSAcK IDNot Available
Chemspider ID4936052
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430713
PDB IDNot Available
ChEBI IDNot Available
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.. .