BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2-Thiophenecarboxylic Acid

Graphical representations:

2-Thiophenecarboxylic acid image

Molecular Formula: C5 H4 O2 S

Natural Isotopic Abundance Mass: 128.14906

Mono-Isotopic Molecular Masses:

  • C12N14: 127.9932000626
  • C13N14: 133.0099742516
  • C12N15: 127.9932000626
  • C13N15: 133.0099742516

InCHi String: InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

canonical and isomeric SMILES: C1=CSC(=C1)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
thiophene-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
2-thenoic acid

PUBCHEM iupac CAS NAME
2-thiophenecarboxylic acid

PubChem Substance (SID):   126596888   24900123   38329611
PubChem Compound (CID):   10700
KEGG: Compound ID   T32603_ALDRICH
CAS Registry IDs:   527-72-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 527-72-0   MMCD cq_19443   Beilstein Registry Number 1780537   MDL number MFCD00005437   Sigma-Aldrich T32603_ALDRICH   ChEBI CHEBI:788749   BindingDB 50324678   ChemIDplus 000527720   ChemSpider 11232245   EINECS 208-423-4   Beilstein Handbook Reference 5-18-06-00158   NIST 783709003

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.