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Showing Compound 2-Methyl-5-(methylthio)furan (FDB021556)

Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2019-11-26 03:20:33 UTC
Primary IDFDB021556
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-5-(methylthio)furan
Description2-Methyl-5-(methylthio)furan, also known as fema 3366 or methyl 5-methylfuryl sulfide, 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. 2-Methyl-5-(methylthio)furan is a coffee, garlic, and horseradish tasting compound. 2-Methyl-5-(methylthio)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-5-(methylthio)furan a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methyl-5-(methylthio)furan.
CAS Number13678-59-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl 5-(methyl thio) furanChEBI
2-Methyl-5-(methylmercapto)furanChEBI
2-Methyl-5-(methylthio)-furanChEBI
2-Methyl-5-methylthiofuranChEBI
5-Methyl-2-(methylthio)furanChEBI
FEMA 3366ChEBI
Methyl 5-methylfuryl sulfideChEBI
Methyl 5-methylfuryl sulphideGenerator
2-Methyl-5-(methylsulfanyl)furanHMDB
2-Methyl-5-(methylthio)furan, 9ciHMDB
2-Methyl-5-(methylthio)furan, 9CIdb_source
Furan, 2-methyl-5-(methylthio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.76 g/LALOGPS
logP2.16ALOGPS
logP2.03ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.73 m³·mol⁻¹ChemAxon
Polarizability14.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H8OS
IUPAC name2-methyl-5-(methylsulfanyl)furan
InChI IdentifierInChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3
InChI KeyRESBOJMQOGJOMW-UHFFFAOYSA-N
Isomeric SMILESCSC1=CC=C(C)O1
Average Molecular Weight128.19
Monoisotopic Molecular Weight128.029586052
Classification
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
  • Alkylarylthioether
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.22%; H 6.29%; O 12.48%; S 25.01%DFC
Melting PointNot Available
Boiling PointBp50 80° (Kugelrohr)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.06DFC
Refractive Indexn20D 1.5170DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-5-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h00-9600000000-3167f0686d2db8376784Spectrum
Predicted GC-MS2-Methyl-5-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-5-(methylthio)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-7832fdba10c511e54c5a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-9800000000-688ba44e7e4fa4d115d42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9000000000-67a5d7fde336902e26802016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9500000000-c7a8db3aa7f3613166142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-09f7d5dfacb4928524772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-76d311994a7992a4faa52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-08922a4033e4d51d523e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9700000000-24ee32c5c5c11d9f47c32021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-9000000000-dccdd9561f2a9915f5792021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-9300000000-1ed29791617d25500ce82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9000000000-d9fce2f5994898ccbd732021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-e5594e4612de019a0d132021-09-25View Spectrum
NMRNot Available
ChemSpider ID55562
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61657
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41566
CRC / DFC (Dictionary of Food Compounds) IDPBV35-C:PBV36-D
EAFUS ID2326
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035961
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
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  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.
mustard
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish
  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