6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 253136
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: S1c2c(CC1C(=O)O)ccc(c2)C
• Canonical SMILES: OC(=O)C1Cc2c(S1)cc(cc2)C
• InChI: InChI=1S/C10H10O2S/c1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h2-4,9H,5H2,1H3,(H,11,12)
• InChIKey: XTRJFBANXKEVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-methyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 26018-71-3
• MDL Number: MFCD08691374
• PubChem SID: 164309046
• PubChem CID: 16227638

CALCULATED PROPERTIES

• Acid pKa: 4.072978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0938233
• LogD (pH = 7.4): -0.58234984
• Log P: 2.5333786
• Molar Refractivity: 53.1452 cm^3
• Polarizability: 20.44441 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%