methyl 1-benzothiophene-4-carboxylate

• ChemBase ID: 289283
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: COC(=O)c1cccc2c1ccs2
• Canonical SMILES: COC(=O)c1cccc2c1ccs2
• InChI: InChI=1S/C10H8O2S/c1-12-10(11)8-3-2-4-9-7(8)5-6-13-9/h2-6H,1H3
• InChIKey: LJEKEROHNAFUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzothiophene-4-carboxylate
• IUPAC Traditional name: methyl 1-benzothiophene-4-carboxylate
• Synonyms: Methyl benzo[b]thiophene-4-carboxylate

Database IDs

• CAS Number: 100590-43-0
• PubChem SID: 180674814
• PubChem CID: 13448678

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8527477
• LogD (pH = 7.4): 2.8527477
• Log P: 2.8527477
• Molar Refractivity: 51.4234 cm^3
• Polarizability: 20.918388 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%