thiophene-2-carbonyl cyanide

• ChemBase ID: 81516
• Molecular Formular: C6H3NOS
• Molecular Mass: 137.15912
• Monoisotopic Mass: 136.99353472
• SMILES: N#CC(=O)c1cccs1
• Canonical SMILES: N#CC(=O)c1cccs1
• InChI: InChI=1S/C6H3NOS/c7-4-5(8)6-2-1-3-9-6/h1-3H
• InChIKey: IAKIUSDGUNAGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbonyl cyanide
• IUPAC Traditional name: thiophene-2-carbonyl cyanide
• Synonyms: 2-oxo-2-(2-thienyl)acetonitrile

Database IDs

• MDL Number: MFCD01935213
• PubChem SID: 162068635
• PubChem CID: 80107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6279844
• LogD (pH = 7.4): 1.6279844
• Log P: 1.6279844
• Molar Refractivity: 34.1249 cm^3
• Polarizability: 12.629951 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true