2-(5-methylthiophen-2-yl)acetic acid

• ChemBase ID: 263484
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(sc(cc1)C)CC(=O)O
• Canonical SMILES: Cc1ccc(s1)CC(=O)O
• InChI: InChI=1S/C7H8O2S/c1-5-2-3-6(10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: PGLXPQAKVJMSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)acetic acid
• IUPAC Traditional name: (5-methylthiophen-2-yl)acetic acid
• Synonyms: 2-(5-methylthiophen-2-yl)acetic acid

Database IDs

• MDL Number: MFCD02664815
• PubChem SID: 164319394
• PubChem CID: 4527177

CALCULATED PROPERTIES

• Acid pKa: 4.8619666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4423105
• LogD (pH = 7.4): -0.32737508
• Log P: 2.1697364
• Molar Refractivity: 39.3118 cm^3
• Polarizability: 14.98794 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%