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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:02:47 UTC
Update Date2023-02-21 17:26:03 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 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.
Structure
Data?1677000363
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point40.00 to 42.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water SolubilityNot AvailableNot Available
LogP1.956 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.77531661259
DarkChem[M-H]-128.67431661259
DeepCCS[M+H]+132.87530932474
DeepCCS[M-H]-129.23830932474
DeepCCS[M-2H]-166.32330932474
DeepCCS[M+Na]+141.86230932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-137.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioateCC(=O)SC1=C(C)OCC11951.9Standard polar33892256
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioateCC(=O)SC1=C(C)OCC11199.3Standard non polar33892256
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioateCC(=O)SC1=C(C)OCC11237.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-7abb21deca903158577a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Positive-QTOFsplash10-066r-2900000000-afde3190cbc0e1232f702016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Positive-QTOFsplash10-0aou-3900000000-8141351d990508cb00512016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Positive-QTOFsplash10-0ab9-9000000000-151368e2442d0679f4bb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Negative-QTOFsplash10-014i-1900000000-f10015ecf5b885fb820f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Negative-QTOFsplash10-014i-4900000000-0fcc52038de8c8a5ce3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Negative-QTOFsplash10-006x-9200000000-195f865644fd3f3956452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Positive-QTOFsplash10-0aou-3900000000-30cb399810f29ba5c4fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Positive-QTOFsplash10-014l-9600000000-cbc11b0384bdadeeeaa12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Positive-QTOFsplash10-006x-9200000000-b527bb54740c439420432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 10V, Negative-QTOFsplash10-00ec-9000000000-1481aa1d0b29c4af4e502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 20V, Negative-QTOFsplash10-01bc-9600000000-5381adc194bf41f7a8702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate 40V, Negative-QTOFsplash10-00xr-9200000000-b50e8ccb0e2fd8d622162021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1037191
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.. .