1-benzothiophene-3-carboxylic acid

• Catalog Number: ACM5381259
• Product Name: 1-benzothiophene-3-carboxylic acid
• CAS: 5381-25-9
• Category: Heterocyclic Organic Compound
• IUPAC Name: 1-benzothiophene-3-carboxylic acid
• Molecular Weight: 178.21g/mol
• Molecular Formula: C9H6O2S
• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)C(=O)O
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChI Key: DRBLTQNCQJXSNU-UHFFFAOYSA-N
• Complexity: 193
• Covalently-Bonded Unit Count: 1
• Exact Mass: 178.008851g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 12
• Monoisotopic Mass: 178.008851g/mol
• Rotatable Bond Count: 1
• XLogP3: 2.6