3-[(chlorosulfonyl)(methyl)amino]propanenitrile

• ChemBase ID: 254858
• Molecular Formular: C4H7ClN2O2S
• Molecular Mass: 182.62858
• Monoisotopic Mass: 181.99167615
• SMILES: S(=O)(=O)(N(CCC#N)C)Cl
• Canonical SMILES: CN(S(=O)(=O)Cl)CCC#N
• InChI: InChI=1S/C4H7ClN2O2S/c1-7(4-2-3-6)10(5,8)9/h2,4H2,1H3
• InChIKey: KENQUAGTXLAUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(chlorosulfonyl)(methyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(chlorosulfonyl)(methyl)amino]propanenitrile
• Synonyms: 2-cyanoethyl(methyl)sulfamoyl chloride

Database IDs

• MDL Number: MFCD08443011
• PubChem SID: 164310768
• PubChem CID: 16769783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4307346
• LogD (pH = 7.4): -0.4307346
• Log P: -0.4307346
• Molar Refractivity: 38.4346 cm^3
• Polarizability: 15.366561 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.931

Product Information

• Purity: 95%