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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:02:47 UTC
Update Date2019-07-23 06:24:48 UTC
HMDB IDHMDB0037786
Secondary Accession Numbers
  • HMDB37786
Metabolite Identification
Common NameS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate
DescriptionS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, also known as 2-methyl-3-(thioacetoxy)-4,5-dihydrofuran or 2-methyl-4,5-dihydro-3-furanthiol acetate, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is an extremely weak basic (essentially neutral) compound (based on its pKa). S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate is a sulfury tasting compound. Outside of the human body,.
Structure
Data?1563863088
Synonyms
ValueSource
2-Methyl-3-(thioacetoxy)-4,5-dihydrofuranChEBI
2-Methyl-3-thioacetoxy-4,5-dihydrofuranChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetateChEBI
4,5-Dihydro-2-methyl-3-furanthiyl acetateChEBI
Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) esterChEBI
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetateChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetic acidGenerator
4,5-Dihydro-2-methyl-3-furanthiyl acetic acidGenerator
Ethanethioate, S-(4,5-dihydro-2-methyl-3-furanyl) esterGenerator
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetic acidGenerator
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioic acidGenerator
3-Furanthiol, 4,5-dihydro-2-methyl-, acetateHMDB
Acetic acid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) esterHMDB
FEMA 3636HMDB
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, 9ciHMDB
S-(4,5-Dihydro-2-methyl-3-furyl) ethanethioateHMDB
Chemical FormulaC7H10O2S
Average Molecular Weight158.218
Monoisotopic Molecular Weight158.040150254
IUPAC Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone
CAS Registry Number26486-14-6
SMILES
CC(=O)SC1=C(C)OCC1
InChI Identifier
InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
InChI KeyYDYAMYYOQBGPRX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassNot Available
Direct ParentDihydrofurans
Alternative Parents
Substituents
  • Dihydrofuran
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 Solubility10.5 g/LALOGPS
logP1.3ALOGPS
logP0.069ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.06 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00kf-9400000000-7abb21deca903158577aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-2900000000-afde3190cbc0e1232f70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-3900000000-8141351d990508cb0051Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-151368e2442d0679f4bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-f10015ecf5b885fb820fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-0fcc52038de8c8a5ce3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9200000000-195f865644fd3f395645Spectrum
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 IDFDB016930
KNApSAcK IDNot Available
Chemspider ID20127092
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20831821
PDB IDNot Available
ChEBI ID131456
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .