Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2019-11-27 17:41:40 UTC
Primary IDFDB021475
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBis(2-furanylmethyl) sulfide
Description2-({[(furan-2-yl)methyl]sulfanyl}methyl)furan, also known as 2-({[(furan-2-yl)methyl]sulfanyl}methyl)furan or 2-({[(furan-2-yl)methyl]sulfanyl}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-({[(furan-2-yl)methyl]sulfanyl}methyl)furan exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 2-({[(furan-2-yl)methyl]sulfanyl}methyl)furan is a coffee, earthy, and meaty. 2-({[(furan-2-yl)methyl]sulfanyl}methyl)furan has been detected, but not quantified in, coffee and coffee products. This could make 2-({[(furan-2-yl)methyl]sulfanyl}methyl)furan a potential biomarker for the consumption of these foods.
CAS Number13678-67-6
Structure
Thumb
Synonyms
SynonymSource
2-({[(furan-2-yl)methyl]sulphanyl}methyl)furanGenerator
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-difurfuryl sulfidebiospider
2,2'-(Thiodimethylene)difuran, 9CIdb_source
bis(2-furylmethyl) sulfidebiospider
di-2-furfuryl sulfidebiospider
Furan, 2,2'-(thiobis(methylene))bis-biospider
Furan, 2,2'-(thiodimethylene)di-biospider
Furan, 2,2'-[thiobis(methylene)]bis-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.055 g/LALOGPS
logP2.72ALOGPS
logP2.27ChemAxon
logS-3.5ALOGPS
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 RuleYesChemAxon
Chemical FormulaC10H10O2S
IUPAC name2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan
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
Isomeric SMILESC(SCC1=CC=CO1)C1=CC=CO1
Average Molecular Weight194.25
Monoisotopic Molecular Weight194.040150254
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.83%; H 5.19%; O 16.47%; S 16.51%DFC
Melting PointMp 31-32°DFC
Boiling PointBp14 135-143°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 Indexn20D 1.5560DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-ee8816bbffcfcc47f2ddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9100000000-ee8816bbffcfcc47f2ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-cecac0b5e06adbe96e3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-c3800a9e6b7017714873View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-4d28ce0ba0f40e162083View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03e9-9400000000-648f5ad9b9e40a51bbfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-0818729c41032384cbf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-87503236343d0b3b6020View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w39-9200000000-ce0938ed5a22fbf6acabView in MoNA
ChemSpider ID55564
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61659
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41503
CRC / DFC (Dictionary of Food Compounds) IDNZB69-J:NZB69-J
EAFUS ID3661
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035661
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
powerful
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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.
sulfury
  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