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

• ChemBase ID: 283675
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: s1c(ccc1C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C8H10O2S/c1-5(2)6-3-4-7(11-6)8(9)10/h3-5H,1-2H3,(H,9,10)
• InChIKey: UNRLIVDGCWAZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-isopropylthiophene-2-carboxylic acid
• Synonyms: 5-(propan-2-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08696379
• PubChem SID: 180669206
• PubChem CID: 19622688

CALCULATED PROPERTIES

• Acid pKa: 3.3696687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8046096
• LogD (pH = 7.4): -0.48922575
• Log P: 2.9211586
• Molar Refractivity: 44.256 cm^3
• Polarizability: 16.81054 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.076

Product Information

• Purity: 95%