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Showing Compound Methyl 2-thiofuroate (FDB016903)

Record Information
Version1.0
Creation date2010-04-08 22:12:43 UTC
Update date2015-07-20 23:33:54 UTC
Primary IDFDB016903
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 2-thiofuroate
DescriptionMethyl 2-thiofuroate belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. Methyl 2-thiofuroate is a cooked, creamy, and fried tasting compound. Based on a literature review a significant number of articles have been published on Methyl 2-thiofuroate.
CAS Number13679-61-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Methyl 2-thiofuroic acidGenerator
2-Furancarbothioic acid, S-methyl esterHMDB
2-Furoic acid, thio-, S-methyl esterHMDB
FEMA 3311HMDB
Methyl thio-2-furoateHMDB
Methyl thiofuroateHMDB
Methylthiol furoateHMDB
S-Methyl 2-furancarbothioateHMDB
S-Methyl thio-2-furoateHMDB
S-Methyl thiofuroateHMDB
(Furan-2-yl)(methylsulphanyl)methanoneGenerator
Methyl 2-thiofuroatedb_source
S-methyl thiofuroatebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.28 g/LALOGPS
logP0.84ALOGPS
logP1.79ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.77 m³·mol⁻¹ChemAxon
Polarizability14.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6O2S
IUPAC namefuran-2-yl(methylsulfanyl)methanone
InChI IdentifierInChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
InChI KeyISKUAGFDTRLBHG-UHFFFAOYSA-N
Isomeric SMILESCSC(=O)C1=CC=CO1
Average Molecular Weight142.176
Monoisotopic Molecular Weight142.008850126
Classification
Description Belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid and derivatives
Alternative Parents
Substituents
  • Furoic acid or derivatives
  • Heteroaromatic compound
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 50.69%; H 4.25%; O 22.51%; S 22.55%DFC
Melting PointNot Available
Boiling PointBp11 92-93°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
Predicted GC-MSMethyl 2-thiofuroate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000b-9000000000-070d9ad5ca08deb8d309Spectrum
Predicted GC-MSMethyl 2-thiofuroate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b3e7894320302d0268f82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-64ee88f5a9d5d10212292016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9400000000-a58646d0ada4ad9429262016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-633a2463afa0c1e55dba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-6900000000-42d47dbc65f779a997182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-9000000000-0d0f301e8d53efd5a3c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9600000000-fa8fc7376506197b0b772021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9000000000-d2ceed17c514d844ed702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9000000000-9371a0ec97bf90209aa42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9200000000-ed062d6347fb7c59386e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-36a8a591bc1da1896e432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-3f7f696132aab0fba8242021-09-24View Spectrum
NMRNot Available
ChemSpider ID55567
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61662
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37762
CRC / DFC (Dictionary of Food Compounds) IDKZH20-L:KTY52-N
EAFUS ID2528
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035791
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
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fried
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cooked
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference