2-cyano-3-(thiophen-3-yl)prop-2-enoic acid

• ChemBase ID: 113005
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: C(=Cc1cscc1)(C(=O)O)C#N
• Canonical SMILES: N#CC(=Cc1cscc1)C(=O)O
• InChI: InChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)
• InChIKey: ABIFLEDEUPEDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(thiophen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 2-cyano-3-(thiophen-3-yl)prop-2-enoic acid
• Synonyms: 2-cyano-3-(thiophen-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD17392920
• PubChem SID: 162098316
• PubChem CID: 51072048

CALCULATED PROPERTIES

• Acid pKa: 2.3363965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2799778
• LogD (pH = 7.4): -1.7885711
• Log P: 1.7283869
• Molar Refractivity: 45.2193 cm^3
• Polarizability: 16.605198 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C

Product Information

• Purity: >95%