Showing metabocard for 5-tert-Butyl-2-thiophenecarboxylic acid (LMDB00984)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-08-06 05:37:46 UTC
Update Date2016-08-06 05:37:47 UTC
LmdbLMDB00984
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-tert-Butyl-2-thiophenecarboxylic acid
Description5-tert-butylthiophene-2-carboxylic acid belongs to the class of organic compounds known as thiophene carboxylic acids. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group. 5-tert-butylthiophene-2-carboxylic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Tert-butylthiophene-2-carboxylateGenerator
Chemical FormulaC9H12O2S
Average Molecular Weight184.25
Monoisotopic Molecular Weight184.0558008
IUPAC Name5-tert-butylthiophene-2-carboxylic acid
Traditional Name5-tert-butylthiophene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC=C(S1)C(O)=O
InChI Identifier
InChI=1S/C9H12O2S/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
InChI KeyBJDXNKJQTLSJPM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiophene carboxylic acids. Thiophene carboxylic acids are compounds containing a thiophene ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiophenes
Sub ClassThiophene carboxylic acids and derivatives
Direct ParentThiophene carboxylic acids
Alternative Parents
Substituents
  • Thiophene carboxylic acid
  • 2,5-disubstituted thiophene
  • Heteroaromatic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.2ALOGPS
logP3.22ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.65 m³·mol⁻¹ChemAxon
Polarizability19.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-605370347afdad050bfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-f3bb146118f40b556cc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g1-9400000000-703574618d8a998bedd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-0900000000-2d65f33041dd40299988Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-47b63415ec18d4200de0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05aa-9700000000-8b07697c999d99849efcSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue LocationsNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID458349
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available