5-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 101729
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: c1(sc2c(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(s2)C(=O)O
• InChI: InChI=1S/C10H8O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: OUFWTHMQVXSBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-methyl-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 1505-62-0
• MDL Number: MFCD04969088
• PubChem SID: 162088377
• PubChem CID: 605987

CALCULATED PROPERTIES

• Acid pKa: 3.3242853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9929302
• LogD (pH = 7.4): -0.26812854
• Log P: 3.1527143
• Molar Refractivity: 51.4796 cm^3
• Polarizability: 20.60127 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%