6-(2-methylbutan-2-yl)-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 25746
• Molecular Formular: C14H16O2S
• Molecular Mass: 248.34064
• Monoisotopic Mass: 248.08710075
• SMILES: c1(csc2c1ccc(c2)C(CC)(C)C)C(=O)O
• Canonical SMILES: CCC(c1ccc2c(c1)scc2C(=O)O)(C)C
• InChI: InChI=1S/C14H16O2S/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: XSZVMLSOBKUTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylbutan-2-yl)-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 6-(2-methylbutan-2-yl)-1-benzothiophene-3-carboxylic acid
• Synonyms: 6-(1,1-Dimethylpropyl)-1-benzothiophene-3-carboxylic acid

Database IDs

• CAS Number: 667436-12-6
• MDL Number: MFCD03419874
• PubChem SID: 160989053
• PubChem CID: 4356223

CALCULATED PROPERTIES

• Acid pKa: 3.5046668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.509291
• LogD (pH = 7.4): 1.122492
• Log P: 4.4964786
• Molar Refractivity: 69.9212 cm^3
• Polarizability: 27.963223 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false