Methyl thiophene-2-carboxylate (CHEM023380)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:01:07 UTC
Update Date2016-11-09 01:17:42 UTC
Accession NumberCHEM023380
Identification
Common NameMethyl thiophene-2-carboxylate
ClassSmall Molecule
DescriptionMethyl thiophene-2-carboxylate is a maillard produc
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl thiophene-2-carboxylic acidGenerator
2-(Carbomethoxy)thiopheneHMDB
2-(Methoxycarbonyl)thiopheneHMDB
2-Thiophenecarboxylic acid methyl esterHMDB
2-Thiophenecarboxylic acid, methyl esterHMDB
Methyl 2-thiophenecarboxylateHMDB
Methyl thenoateHMDB
Methyl-2-thiophene carboxylateHMDB
Thiophenate methylHMDB
Thiophenate-methylHMDB
Chemical FormulaC6H6O2S
Average Molecular Mass142.176 g/mol
Monoisotopic Mass142.009 g/mol
CAS Registry Number5380-42-7
IUPAC Namemethyl thiophene-2-carboxylate
Traditional Namemethyl thiophene-2-carboxylate
SMILESCOC(=O)C1=CC=CS1
InChI IdentifierInChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI KeyPGBFYLVIMDQYMS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. Thiophene carboxylic acids and derivatives are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub ClassThiophene carboxylic acids and derivatives
Direct ParentThiophene carboxylic acids and derivatives
Alternative Parents
Substituents
  • Thiophene carboxylic acid or derivatives
  • Heteroaromatic compound
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility1.19 g/LALOGPS
logP1.75ALOGPS
logP1.89ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.97 m³·mol⁻¹ChemAxon
Polarizability13.8 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2900000000-23886da092ff1745f6b5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-2900000000-23886da092ff1745f6b5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4900000000-8faa1331cb341e722c4aSpectrum
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, Positivesplash10-0006-0900000000-f3379548590a8b765b56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-b974265dd84176fa401dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-8900000000-680e65eeed74820a8c03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-4c140557bc2199d767c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-bbf6e6a55104f492bd48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-190d75eb8b4e3a5fda4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-ca992094de6c9a07dbb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-453a61a5e7f091f99467Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-0fc587311081ddb0efc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-9800000000-203862a43179459632b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-7d99ce9954aa98dbedf6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-67db116b44c13f91cd5cSpectrum
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 IDHMDB0029719
FooDB IDFDB000913
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB ID54D
Wikipedia LinkNot Available
Chemspider ID71660
ChEBI IDNot Available
PubChem Compound ID79340
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.