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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:38 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032234
Secondary Accession Numbers
  • HMDB32234
Metabolite Identification
Common Name2,5-Dimethyl-3-furanthiol acetate
Description2,5-Dimethyl-3-furanthiol acetate, also known as S-(2,5-dimethyl-3-furyl) ethanethioate, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 2,5-Dimethyl-3-furanthiol acetate.
Structure
Data?1677000106
Synonyms
ValueSource
2,5-Dimethyl-3-furanthiol acetic acidGenerator
Ethanethioic acid, S-(2,5-dimethyl-3-furanyl) esterHMDB
S-(2,5-Dimethyl-3-furyl) ethanethioateHMDB
1-[(2,5-Dimethylfuran-3-yl)sulphanyl]ethan-1-oneHMDB
Chemical FormulaC8H10O2S
Average Molecular Weight170.229
Monoisotopic Molecular Weight170.040150254
IUPAC Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]ethan-1-one
Traditional Name1-[(2,5-dimethylfuran-3-yl)sulfanyl]ethanone
CAS Registry Number55764-22-2
SMILES
CC(=O)SC1=C(C)OC(C)=C1
InChI Identifier
InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3
InChI KeyLULNJORVPBVGRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentAryl thioethers
Alternative Parents
Substituents
  • Aryl thioether
  • Furan
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP1.76ALOGPS
logP1.59ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.45 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.82631661259
DarkChem[M-H]-133.26931661259
DeepCCS[M+H]+144.5730932474
DeepCCS[M-H]-140.79530932474
DeepCCS[M-2H]-178.55730932474
DeepCCS[M+Na]+154.09430932474
AllCCS[M+H]+132.432859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-3-furanthiol acetateCC(=O)SC1=C(C)OC(C)=C11775.0Standard polar33892256
2,5-Dimethyl-3-furanthiol acetateCC(=O)SC1=C(C)OC(C)=C11246.5Standard non polar33892256
2,5-Dimethyl-3-furanthiol acetateCC(=O)SC1=C(C)OC(C)=C11261.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5900000000-330b1679df8e29d2d2dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 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 - 2,5-Dimethyl-3-furanthiol acetate 10V, Positive-QTOFsplash10-00b9-1900000000-fd81cd11763c947af0452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 20V, Positive-QTOFsplash10-0fmj-3900000000-d2bae93c5d76d4c734bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 40V, Positive-QTOFsplash10-000i-9100000000-16e3ca461244a108c0b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 10V, Negative-QTOFsplash10-004i-1900000000-cfca75aef71a77614abd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 20V, Negative-QTOFsplash10-004i-6900000000-7c4a09f22ccebedc1db02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 40V, Negative-QTOFsplash10-0006-9100000000-35ce52e8b9499547f4492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 10V, Positive-QTOFsplash10-004i-3900000000-95dab263d3331e5120452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 20V, Positive-QTOFsplash10-004j-8900000000-78740c795090250c25d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 40V, Positive-QTOFsplash10-0006-9000000000-2d8cb71d90cb112b8edb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 10V, Negative-QTOFsplash10-004i-4900000000-1c7693017445242d1e852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 20V, Negative-QTOFsplash10-009x-9400000000-046d645aadd78c2a635f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3-furanthiol acetate 40V, Negative-QTOFsplash10-00di-9000000000-5bde8710c78b68c70d242021-09-22Wishart 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 IDFDB009314
KNApSAcK IDNot Available
Chemspider ID97803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108764
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .