2-methyltetrahydrothiophen-3-one (YMDB01467)

Identification
YMDB IDYMDB01467
Name2-methyltetrahydrothiophen-3-one
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionxI-Dihydro-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. Based on a literature review very few articles have been published on xI-Dihydro-2-methyl-3(2H)-thiophenone.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-9000000000-1e1a6e92a3e1a21437dfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-2c9f9674551d8a811c8eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-eb369c69deba37e9e31cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-2e3983a284279860ac0cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-096s-9100000000-d3b147f73028fbd882a3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdj-9000000000-5c80d5e97123c458a859JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H 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