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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:30 UTC
Update Date2021-10-13 06:54:33 UTC
HMDB IDHMDB0036181
Secondary Accession Numbers
  • HMDB36181
Metabolite Identification
Common Name2-[(Isopropylthio)methyl]furan
Description2-[(Isopropylthio)methyl]furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-[(Isopropylthio)methyl]furan is a coffee, floral, and meaty tasting compound. Based on a literature review very few articles have been published on 2-[(Isopropylthio)methyl]furan.
Structure
Data?1563862833
Synonyms
ValueSource
2-Furylmethyl isopropyl sulfideHMDB
2-[[(1-Methylethyl)thio]methyl]furanHMDB
2-[[(1-Methylethyl)thio]methyl]furan, 9ciHMDB
FEMA 3161HMDB
Furfuryl isopropyl sulfideHMDB
2-[(Propan-2-ylsulphanyl)methyl]furanGenerator
Chemical FormulaC8H12OS
Average Molecular Weight156.245
Monoisotopic Molecular Weight156.060885696
IUPAC Name2-[(propan-2-ylsulfanyl)methyl]furan
Traditional Name2-[(isopropylsulfanyl)methyl]furan
CAS Registry Number1883-78-9
SMILES
CC(C)SCC1=CC=CO1
InChI Identifier
InChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
InChI KeyWCHRNAKORAINOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point79.00 to 80.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility235.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.134 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP10(3.19) g/LALOGPS
logP10(2.31) g/LChemAxon
logS10(-3.2) g/LALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability17.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.72131661259
DarkChem[M-H]-128.58631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-[(Isopropylthio)methyl]furan EI-B (Non-derivatized)splash10-001i-9100000000-00f793439471b2cd53b72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-[(Isopropylthio)methyl]furan EI-B (Non-derivatized)splash10-001i-9100000000-00f793439471b2cd53b72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Isopropylthio)methyl]furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-f165debae413909657132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-[(Isopropylthio)methyl]furan 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-[(Isopropylthio)methyl]furan 10V, Positive-QTOFsplash10-0a4i-3900000000-e8a6f9caf44f974595bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Positive-QTOFsplash10-0ar0-5900000000-b2b841ce84e3fc217ade2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Positive-QTOFsplash10-002f-9000000000-7a9e8c3aa1537ed3fa0d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Negative-QTOFsplash10-0a4i-0900000000-dbb54b28a9b3c2b37c102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Negative-QTOFsplash10-0a4i-4900000000-96d860209fdb977a0bb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Negative-QTOFsplash10-0gx1-9100000000-ab94c8e058fc4911324a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Positive-QTOFsplash10-000i-9000000000-1ca7fbeca547fbbe09e72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Positive-QTOFsplash10-001i-9300000000-8e666d33fb8c5cbe4c212021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Positive-QTOFsplash10-001i-9000000000-8c2541cfc324cffbaad92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 10V, Negative-QTOFsplash10-0a4i-2900000000-1f2e37fbacfb6bb5f4092021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 20V, Negative-QTOFsplash10-00di-9100000000-f3d108c25da716558c0e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-[(Isopropylthio)methyl]furan 40V, Negative-QTOFsplash10-0300-9200000000-62803634458720971fd42021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB015035
KNApSAcK IDNot Available
Chemspider ID55221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61282
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024381
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.. .