3-methyl-3-(thiophen-2-yl)butanoic acid

• ChemBase ID: 273204
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: c1(C(CC(=O)O)(C)C)sccc1
• Canonical SMILES: OC(=O)CC(c1cccs1)(C)C
• InChI: InChI=1S/C9H12O2S/c1-9(2,6-8(10)11)7-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,10,11)
• InChIKey: GYQSAQFVAGSXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-3-(thiophen-2-yl)butanoic acid
• Synonyms: 3-methyl-3-(thiophen-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD09837229
• PubChem SID: 164329114
• PubChem CID: 28743108

CALCULATED PROPERTIES

• Acid pKa: 5.002876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9387653
• LogD (pH = 7.4): 0.18754497
• Log P: 2.5555103
• Molar Refractivity: 47.8802 cm^3
• Polarizability: 18.721813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%