Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:14:02 UTC
Primary IDFDB015035
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number1883-78-9
Structure
Thumb
Synonyms
SynonymSource
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
2-[[(1-Methylethyl)thio]methyl]furan, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.19ALOGPS
logP2.31ChemAxon
logS-3.1ALOGPS
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
Chemical FormulaC8H12OS
IUPAC name2-[(propan-2-ylsulfanyl)methyl]furan
InChI IdentifierInChI=1S/C8H12OS/c1-7(2)10-6-8-4-3-5-9-8/h3-5,7H,6H2,1-2H3
InChI KeyWCHRNAKORAINOJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)SCC1=CC=CO1
Average Molecular Weight156.245
Monoisotopic Molecular Weight156.060885696
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp12 79-80°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-[(Isopropylthio)methyl]furan, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-00f793439471b2cd53b7Spectrum
GC-MS2-[(Isopropylthio)methyl]furan, non-derivatized, GC-MS Spectrumsplash10-001i-9100000000-00f793439471b2cd53b7Spectrum
Predicted GC-MS2-[(Isopropylthio)methyl]furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9200000000-f165debae41390965713Spectrum
Predicted GC-MS2-[(Isopropylthio)methyl]furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-e8a6f9caf44f974595bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-5900000000-b2b841ce84e3fc217adeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-7a9e8c3aa1537ed3fa0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-dbb54b28a9b3c2b37c10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-96d860209fdb977a0bb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gx1-9100000000-ab94c8e058fc4911324aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-1ca7fbeca547fbbe09e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9300000000-8e666d33fb8c5cbe4c21Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-8c2541cfc324cffbaad9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-1f2e37fbacfb6bb5f409Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-f3d108c25da716558c0eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0300-9200000000-62803634458720971fd4Spectrum
NMRNot Available
ChemSpider ID55221
ChEMBL IDCHEMBL3182667
KEGG Compound IDNot Available
Pubchem Compound ID61282
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36181
CRC / DFC (Dictionary of Food Compounds) IDJXY34-A:JXY34-A
EAFUS ID1422
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024381
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
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
savory
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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