4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid

• ChemBase ID: 122186
• Molecular Formular: C15H16O2S
• Molecular Mass: 260.35134
• Monoisotopic Mass: 260.08710075
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1cc(sc1c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H16O2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)8-13(18-14)15(16)17/h4-9H,1-3H3,(H,16,17)
• InChIKey: GBFPEJNVULONSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-isopropylphenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(4-isopropylphenyl)-4-methylthiophene-2-carboxylic acid; 4-methyl-5-[4-(propan-2-yl)phenyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD04971133
• PubChem SID: 162216539
• PubChem CID: 7017851

CALCULATED PROPERTIES

• Acid pKa: 3.348556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.809391
• LogD (pH = 7.4): 1.5307176
• Log P: 4.946072
• Molar Refractivity: 74.3564 cm^3
• Polarizability: 29.483692 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.373

Product Information

• Purity: 95%