Record Information
Version1.0
Creation date2010-04-08 22:15:38 UTC
Update date2015-07-21 06:52:23 UTC
Primary IDFDB021345
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Dihydro-2-methyl-3(2H)-thiophenone
DescriptionFlavouring ingredient
CAS Number74015-70-6
Structure
Thumb
Synonyms
SynonymSource
2-Methyltetrahydrothiophen-3-oneChEBI
2-Methyl-3-oxotetrahydrothiophenebiospider
2-Methyl-4,5-dihydro-3(2H)-thiophenonebiospider
2-Methylthiolan-3-onebiospider
3(2H)-Thiophenone, dihydro-2-methyl-biospider
Dihydro-2-methyl-3-thiophenonebiospider
Dihydro-2-methyl-3(2H)-thiophenonebiospider
Dihydro-2-methylthiophen-3(2H)-onebiospider
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
Chemical FormulaC5H8OS
IUPAC name2-methylthiolan-3-one
InChI IdentifierInChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChI KeyYMZZPMVKABUEBL-UHFFFAOYSA-N
Isomeric SMILESCC1SCCC1=O
Average Molecular Weight116.181
Monoisotopic Molecular Weight116.029585568
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.69%; H 6.94%; O 13.77%; S 27.60%DFC
Melting PointNot Available
Boiling PointBp17 66°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-7c96503dd85af4f6d79dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-f3d5040ffdb159236b77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5900000000-69138543c8702ad00d97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-706606e7e7066bace554View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3b254f6910a6ddad21c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9300000000-e15a7187314ad7ce4323View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-6397e53887366339ffe7View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID55569
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61664
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38556
CRC / DFC (Dictionary of Food Compounds) IDNRH76-J:NRH77-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent ID61664
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
others
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference