N-(cyanomethyl)methanesulfonamide

• ChemBase ID: 269567
• Molecular Formular: C3H6N2O2S
• Molecular Mass: 134.15694
• Monoisotopic Mass: 134.01499844
• SMILES: S(=O)(=O)(NCC#N)C
• Canonical SMILES: N#CCNS(=O)(=O)C
• InChI: InChI=1S/C3H6N2O2S/c1-8(6,7)5-3-2-4/h5H,3H2,1H3
• InChIKey: WKFRGUWSNCMHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)methanesulfonamide
• IUPAC Traditional name: N-(cyanomethyl)methanesulfonamide
• Synonyms: N-(cyanomethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD01212948
• PubChem SID: 164325477
• PubChem CID: 3330232

CALCULATED PROPERTIES

• Acid pKa: 9.885536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.775657
• LogD (pH = 7.4): -1.776897
• Log P: -1.7756413
• Molar Refractivity: 28.0275 cm^3
• Polarizability: 11.567771 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -1.279

Product Information

• Purity: 95%