Back to Compounds

Showing Compound S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate (FDB016930)

Record Information
Version1.0
Creation date2010-04-08 22:12:44 UTC
Update date2015-07-20 23:34:05 UTC
Primary IDFDB016930
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 a sulfury tasting compound. Based on a literature review very few articles have been published on S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate.
CAS Number26486-14-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, 9CIdb_source
S-(4,5-Dihydro-2-methyl-3-furyl) ethanethioatebiospider
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
Chemical FormulaC7H10O2S
IUPAC name1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one
InChI IdentifierInChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3
InChI KeyYDYAMYYOQBGPRX-UHFFFAOYSA-N
Isomeric SMILESCC(=O)SC1=C(C)OCC1
Average Molecular Weight158.218
Monoisotopic Molecular Weight158.040150254
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.14%; H 6.37%; O 20.22%; S 20.27%DFC
Melting PointNot Available
Boiling PointBp0.6 57-59°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 Indexn20D 1.5188DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9400000000-7abb21deca903158577aSpectrum
Predicted GC-MSS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-2900000000-afde3190cbc0e1232f702016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-3900000000-8141351d990508cb00512016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-151368e2442d0679f4bb2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-f10015ecf5b885fb820f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-0fcc52038de8c8a5ce3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9200000000-195f865644fd3f3956452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aou-3900000000-30cb399810f29ba5c4fb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9600000000-cbc11b0384bdadeeeaa12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9200000000-b527bb54740c439420432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ec-9000000000-1481aa1d0b29c4af4e502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-9600000000-5381adc194bf41f7a8702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9200000000-b50e8ccb0e2fd8d622162021-09-24View Spectrum
NMRNot Available
ChemSpider ID20127092
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20831821
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37786
CRC / DFC (Dictionary of Food Compounds) IDMQD97-E:KVF22-B
EAFUS ID2516
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037191
SuperScent IDNot Available
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
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference