2-cyano-3-(thiophen-3-yl)prop-2-enamide

• ChemBase ID: 248654
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: C(=C\c1cscc1)(\C(=O)N)/C#N
• Canonical SMILES: N#C/C(=C/c1cscc1)/C(=O)N
• InChI: InChI=1S/C8H6N2OS/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H2,10,11)
• InChIKey: ZXICRUZKUISQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304564
• PubChem CID: 71758549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92147225
• LogD (pH = 7.4): 0.9236889
• Log P: 0.92144424
• Molar Refractivity: 47.0415 cm^3
• Polarizability: 17.26408 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.633579

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%