2-(thiophen-3-yl)propanoic acid

• ChemBase ID: 277422
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(C(C(=O)O)C)cscc1
• Canonical SMILES: OC(=O)C(c1cscc1)C
• InChI: InChI=1S/C7H8O2S/c1-5(7(8)9)6-2-3-10-4-6/h2-5H,1H3,(H,8,9)
• InChIKey: MDHJHWOTXDVWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16671460
• PubChem SID: 164333332
• PubChem CID: 13134867

CALCULATED PROPERTIES

• Acid pKa: 4.688026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0610067
• LogD (pH = 7.4): -0.71685374
• Log P: 1.9344224
• Molar Refractivity: 39.0459 cm^3
• Polarizability: 15.061263 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%