2-cyano-3-(thiophen-3-yl)propanamide

• ChemBase ID: 249053
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: C(C(=O)N)(C#N)Cc1cscc1
• Canonical SMILES: N#CC(C(=O)N)Cc1cscc1
• InChI: InChI=1S/C8H8N2OS/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3H2,(H2,10,11)
• InChIKey: AUXFEVIXSAHYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304963
• PubChem CID: 71758652

CALCULATED PROPERTIES

• Acid pKa: 8.606383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82137597
• LogD (pH = 7.4): 0.79754883
• Log P: 0.82168984
• Molar Refractivity: 46.1656 cm^3
• Polarizability: 17.442814 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.315

Product Information

• Purity: 95%