ethyl 1-benzothiophene-3-carboxylate

• ChemBase ID: 246041
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: c1(csc2c1cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C11H10O2S/c1-2-13-11(12)9-7-14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3
• InChIKey: AYWFFQGZZINDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzothiophene-3-carboxylate
• Synonyms: ethyl 1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02177119
• PubChem SID: 164301951
• PubChem CID: 898679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2095556
• LogD (pH = 7.4): 3.2095556
• Log P: 3.2095556
• Molar Refractivity: 56.172 cm^3
• Polarizability: 22.773785 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.746

Product Information

• Purity: 95%