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:


View large 3D structure

Molecular Formula: C5H4O2S

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)

PubChem Compound (CID): 10700
CAS Registry number: 527-72-0
MMCD: cq_19443
Beilstein Registry Number: 1780537
MDL number: MFCD00005437
CAS Registry number: 527-72-0
Sigma-Aldrich: T32603_ALDRICH
ChEBI: CHEBI:788749
BindingDB: 50324678
ChemIDplus: 000527720
ChemSpider: 11232245
KEGG Compound ID: T32603_ALDRICH
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,