3-[(methylsulfanyl)methyl]-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 280677
• Molecular Formular: C11H10O2S2
• Molecular Mass: 238.3259
• Monoisotopic Mass: 238.01222156
• SMILES: c1(c(c2c(s1)cccc2)CSC)C(=O)O
• Canonical SMILES: CSCc1c(sc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O2S2/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: CSLIMGSNLSQIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-[(methylsulfanyl)methyl]-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12779516
• PubChem SID: 180666208
• PubChem CID: 54595359

CALCULATED PROPERTIES

• Acid pKa: 3.2937515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3215386
• LogD (pH = 7.4): 0.08290509
• Log P: 3.5103219
• Molar Refractivity: 63.9339 cm^3
• Polarizability: 25.582035 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%