5-methyl-4-(4-methylphenyl)thiophene-3-carboxylic acid

• ChemBase ID: 25747
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: c1(c(c(sc1)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1c(C)scc1C(=O)O
• InChI: InChI=1S/C13H12O2S/c1-8-3-5-10(6-4-8)12-9(2)16-7-11(12)13(14)15/h3-7H,1-2H3,(H,14,15)
• InChIKey: PWCLBHGVPMVQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(4-methylphenyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(4-methylphenyl)thiophene-3-carboxylic acid
• Synonyms: 5-Methyl-4-(4-methylphenyl)thiophene-3-carboxylic acid

Database IDs

• CAS Number: 667435-56-5
• MDL Number: MFCD03419886
• PubChem SID: 160989054
• PubChem CID: 3853827

CALCULATED PROPERTIES

• Acid pKa: 3.5045447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2304733
• LogD (pH = 7.4): 0.84375507
• Log P: 4.217778
• Molar Refractivity: 65.6537 cm^3
• Polarizability: 25.789637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false