2-(5-acetylthiophen-3-yl)acetic acid

• ChemBase ID: 76733
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: s1c(cc(c1)CC(=O)O)C(=O)C
• Canonical SMILES: OC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C8H8O3S/c1-5(9)7-2-6(4-12-7)3-8(10)11/h2,4H,3H2,1H3,(H,10,11)
• InChIKey: MJVYNWQVFSTJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)acetic acid
• IUPAC Traditional name: (5-acetylthiophen-3-yl)acetic acid
• Synonyms: (5-acetyl-3-thienyl)acetic acid; (5-Acetylthien-3-yl)acetic acid

Database IDs

• CAS Number: 41908-06-9
• MDL Number: MFCD03990650
• PubChem SID: 162041636
• PubChem CID: 1415675

CALCULATED PROPERTIES

• Acid pKa: 4.0235863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4053275
• LogD (pH = 7.4): -2.0638626
• Log P: 1.081523
• Molar Refractivity: 44.6583 cm^3
• Polarizability: 17.024948 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant