3-(propan-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 261528
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(c(ccs1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccsc1C(=O)O)C
• InChI: InChI=1S/C8H10O2S/c1-5(2)6-3-4-11-7(6)8(9)10/h3-5H,1-2H3,(H,9,10)
• InChIKey: CGMGPCMCOGRNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-isopropylthiophene-2-carboxylic acid
• Synonyms: 3-(propan-2-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD12912914
• PubChem SID: 164317438
• PubChem CID: 45791824

CALCULATED PROPERTIES

• Acid pKa: 3.1604936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47440466
• LogD (pH = 7.4): -0.66341746
• Log P: 2.7887192
• Molar Refractivity: 44.3949 cm^3
• Polarizability: 16.806767 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%