Bis(2-furanylmethyl) sulfide (CHEM034601)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:03:10 UTC
Update Date2016-11-09 01:21:09 UTC
Accession NumberCHEM034601
Identification
Common NameBis(2-furanylmethyl) sulfide
ClassSmall Molecule
DescriptionBis(2-furanylmethyl) sulfide is found in coffee and coffee products. Bis(2-furanylmethyl) sulfide is present in coffee. Bis(2-furanylmethyl) sulfide is a flavouring ingredient.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(2-furanylmethyl) sulphideGenerator
2,2'-(Thiobis(methylene))bis-furanHMDB
2,2'-(Thiobis(methylene))bisfuranHMDB
2,2'-(Thiodimethylene) difuranHMDB
2,2'-(Thiodimethylene)di-furanHMDB
2,2'-(Thiodimethylene)difuranHMDB
2,2'-(Thiodimethylene)difuran, 9ciHMDB
2,2'-[Thiobis(methylene)]bis-furanHMDB
2,2-(Thiodimethylene)-difuranHMDB
2-([(2-Furylmethyl)sulfanyl]methyl)furanHMDB
2-Difurfuryl sulfideHMDB
2-Furfuryl monosulfideHMDB
Bis(2-furfuryl) sulfideHMDB
Bis(2-furylmethyl) sulfideHMDB
Bis-furfuryl sulfideHMDB
Di-2-furfuryl sulfideHMDB
Difurfuryl monosulfideHMDB
Difurfuryl sulfideHMDB
FEMA 3238HMDB
Furfuryl sulfideHMDB
2-({[(furan-2-yl)methyl]sulphanyl}methyl)furanGenerator
Chemical FormulaC10H10O2S
Average Molecular Mass194.250 g/mol
Monoisotopic Mass194.040 g/mol
CAS Registry Number13678-67-6
IUPAC Name2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan
Traditional Name2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan
SMILESC(SCC1=CC=CO1)C1=CC=CO1
InChI IdentifierInChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2
InChI KeyUYLKDZXJEKFFHJ-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.055 g/LALOGPS
logP2.72ALOGPS
logP2.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.31 m³·mol⁻¹ChemAxon
Polarizability20.84 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-ee8816bbffcfcc47f2ddSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-ee8816bbffcfcc47f2ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-cecac0b5e06adbe96e3dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-0818729c41032384cbf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-87503236343d0b3b6020Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w39-9200000000-ce0938ed5a22fbf6acabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-f4a1749b6cba558499dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ec-9500000000-eedf8c18dae597ed7bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9200000000-e6ec82de5a43a9e113fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-c3800a9e6b7017714873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-4d28ce0ba0f40e162083Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9400000000-648f5ad9b9e40a51bbfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gz9-9400000000-b7b204964841fb3cc36fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9000000000-915b8f3a0771f1b550efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9000000000-8cc7db4e565d0ff63022Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041503
FooDB IDFDB021475
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55564
ChEBI IDNot Available
PubChem Compound ID61659
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.