2-cyano-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 36893
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: C(C(=O)NCc1cccs1)C#N
• Canonical SMILES: N#CCC(=O)NCc1cccs1
• InChI: InChI=1S/C8H8N2OS/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)
• InChIKey: GNUSPUIOGRNHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-Cyano-N-(2-thienylmethyl)acetamide

Database IDs

• MDL Number: MFCD00119993
• PubChem SID: 161000200
• PubChem CID: 601924

CALCULATED PROPERTIES

• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.417015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78045404
• LogD (pH = 7.4): 0.74578255
• Log P: 0.78091955
• Molar Refractivity: 46.1885 cm^3
• Polarizability: 17.443943 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false