ethyl (2E)-2-cyano-3-(thiophen-2-yl)but-2-enoate

• ChemBase ID: 254941
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: C(=C(\c1sccc1)/C)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C(/c1cccs1)\C)/C#N
• InChI: InChI=1S/C11H11NO2S/c1-3-14-11(13)9(7-12)8(2)10-5-4-6-15-10/h4-6H,3H2,1-2H3/b9-8+
• InChIKey: SZWLAJXMAPFGKS-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(thiophen-2-yl)but-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(thiophen-2-yl)but-2-enoate
• Synonyms: ethyl (2E)-2-cyano-3-thien-2-ylbut-2-enoate

Database IDs

• MDL Number: MFCD09863437
• PubChem SID: 164310851
• PubChem CID: 28819024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8962562
• LogD (pH = 7.4): 2.8962562
• Log P: 2.8962562
• Molar Refractivity: 58.8031 cm^3
• Polarizability: 22.335503 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%