2-(2-methylthiophen-3-yl)acetic acid

• ChemBase ID: 12443
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1c(c(sc1)C)CC(=O)O
• Canonical SMILES: Cc1sccc1CC(=O)O
• InChI: InChI=1S/C7H8O2S/c1-5-6(2-3-10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: WLWMZUZOBOPULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylthiophen-3-yl)acetic acid
• IUPAC Traditional name: (2-methylthiophen-3-yl)acetic acid
• Synonyms: (2-Methyl-thiophen-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD00297148
• PubChem SID: 160975750
• PubChem CID: 768693

CALCULATED PROPERTIES

• Acid pKa: 4.912766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3506428
• LogD (pH = 7.4): -0.41363052
• Log P: 2.0372968
• Molar Refractivity: 39.5277 cm^3
• Polarizability: 14.985874 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