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

• ChemBase ID: 34298
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: s1c(ccc1C(=O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C8H8O3S/c1-5(9)7-3-2-6(12-7)4-8(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: DQCRHXGMBKPIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743333
• PubChem SID: 160997605
• PubChem CID: 16767441

CALCULATED PROPERTIES

• Acid pKa: 3.9874475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30757457
• LogD (pH = 7.4): -1.9522631
• Log P: 1.2139624
• Molar Refractivity: 44.4424 cm^3
• Polarizability: 17.027 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false