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Identification
YMDB IDYMDB01467
Name2-methyltetrahydrothiophen-3-one
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDihydro-2-methyl-3(2H)-thiophenone, also known as 2-methyltetrahydrothiophen-3-one, belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Dihydro-2-methyl-3(2H)-thiophenone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • 2-Methyl-3-thiolanone
  • 2-methyl-4,5-dihydro-3(2H)-thiophenone
  • 2-Methyldihydro-3(2H)-thiophenone
  • 2-methyltetrahydrothiophene-3-one
  • 2-Methylthiolan-3-one
  • 2-methytetrahydrothiophen-3-one
  • 4,5-dihydro-2-methyl-3(2H)-thiophenone
  • 4,5-dihydro-2-methylthiophen-3(2H)-one
  • Dihydro-2-methyl-3(2H)-thiophenone
  • dihydro-2-methylthiophen-3(2H)-one
  • Dihydro-3(2H)-thiophenone, 2-methyl
  • Methylthiophen-3-one
  • Thiolan-3-one, 2-methyl
  • Thiolan-3-thiol, 2-methyl
  • Thiophen-3(2H)-one, dihydro-2-methyl
  • 2-Methyltetrahydrothiophen-3-one
  • en
  • 1,2-Diamino-ethaan
  • 1,2-Diamino-ethano
  • 1,2-Diaminoaethan
  • 1,2-Diaminoethane
  • 1,2-Ethanediamine, homopolymer
  • 1,2-Ethanediamine, hydrochloride (1:1)
  • 1,2-Ethanediamine, monohydrochloride
  • 1,2-Ethylenediamine
  • 2-Aminoethylammonium chloride
  • 333-18-6 (Di-hydrochloride)
  • 5700-49-2 (Di-hydriodide)
  • 624-59-9 (Di-hydrobromide)
  • Aethaldiamin
  • Aethylenediamin
  • Algicode 106l
  • Amerstat 274
  • beta-Aminoethylamine
  • Diaminoethane
  • Dimethylenediamine
  • ETHANE,1,2-diamino
  • Ethane-1,2-diamine
  • Ethyleendiamine
  • Ethylendiamine
  • Ethylene diamine
  • Ethylene-diamine
  • Ethylenediamine
  • Ethylenediamine anhydrous
  • Ethylenediamine, 8ci
  • Ethylenediamine, piperazine polymer
  • H2NCH2CH2NH2
  • Ethylenediamine (1:1) sulfite
  • Ethylenediamine dihydroiodide
  • Ethylenediamine dihydrochloride
  • Ethylenediamine dinitrate
  • Ethylenediamine phosphate
  • Ethylenediamine sulfate
  • Ethylenediamine (1:1) sulfate
  • Ethylenediamine conjugate acid
  • Ethylenediamine monohydrochloride
  • Edamine
  • Ethyl diamine
  • Ethylenediamine dihydrobromide
  • Ethylenediamine dihydrogen iodide
  • Ethylenediamine hydrochloride
  • Ethylenediamine, 3H-labeled CPD
CAS number13679-85-1
WeightAverage: 116.181
Monoisotopic: 116.029585568
InChI KeyYMZZPMVKABUEBL-UHFFFAOYSA-N
InChIInChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
IUPAC Name2-methylthiolan-3-one
Traditional IUPAC Name2-methylthiolan-3-one
Chemical FormulaC5H8OS
SMILESCC1SCCC1=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Thiolane
  • Cyclic ketone
  • Ketone
  • Dialkylthioether
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP0.6ALOGPS
logP1.12ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)17.01ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.36 m³·mol⁻¹ChemAxon
Polarizability12.05 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic Properties
Flavour/OdourSource
OthersFDB021344
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-7c96503dd85af4f6d79dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-f3d5040ffdb159236b77JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5900000000-69138543c8702ad00d97JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-706606e7e7066bace554JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3b254f6910a6ddad21c4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9300000000-e15a7187314ad7ce4323JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6397e53887366339ffe7JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
  • Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID87506
HMDB IDHMDB0038556
Pubchem Compound ID61664
Kegg IDNot Available
ChemSpider ID55569
FOODB IDFDB021344
Wikipedia IDNot Available
BioCyc IDNot Available