5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 122194
• Molecular Formular: C16H18O2S
• Molecular Mass: 274.37792
• Monoisotopic Mass: 274.10275082
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1cc(sc1c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H18O2S/c1-10-9-13(15(17)18)19-14(10)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H,17,18)
• InChIKey: PPOWKZVFZODKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(4-(tert-butyl)phenyl)-4-methylthiophene-2-carboxylic acid

Database IDs

• PubChem SID: 162216547
• PubChem CID: 7018649

CALCULATED PROPERTIES

• Acid pKa: 3.3485043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1093888
• LogD (pH = 7.4): 1.8307528
• Log P: 5.246119
• Molar Refractivity: 78.8315 cm^3
• Polarizability: 31.327496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false