N-(1-cyano-1-methylethyl)methanesulfonamide

• ChemBase ID: 246151
• Molecular Formular: C5H10N2O2S
• Molecular Mass: 162.2101
• Monoisotopic Mass: 162.04629857
• SMILES: S(=O)(=O)(NC(C#N)(C)C)C
• Canonical SMILES: N#CC(NS(=O)(=O)C)(C)C
• InChI: InChI=1S/C5H10N2O2S/c1-5(2,4-6)7-10(3,8)9/h7H,1-3H3
• InChIKey: ZKXUNXWGAUQSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-1-methylethyl)methanesulfonamide
• IUPAC Traditional name: N-(1-cyano-1-methylethyl)methanesulfonamide
• Synonyms: N-(1-cyano-1-methylethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12792027
• PubChem SID: 164302061
• PubChem CID: 10855788

CALCULATED PROPERTIES

• Polarizability: 15.190567 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.082531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7741212
• LogD (pH = 7.4): -0.77490944
• Log P: -0.77411115
• Molar Refractivity: 37.2347 cm^3

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%