2-(cyanomethanesulfonyl)acetonitrile

• ChemBase ID: 81034
• Molecular Formular: C4H4N2O2S
• Molecular Mass: 144.15176
• Monoisotopic Mass: 143.99934838
• SMILES: S(=O)(=O)(CC#N)CC#N
• Canonical SMILES: N#CCS(=O)(=O)CC#N
• InChI: InChI=1S/C4H4N2O2S/c5-1-3-9(7,8)4-2-6/h3-4H2
• InChIKey: NNVQUTWFTPKDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethanesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(cyanomethanesulfonyl)acetonitrile
• Synonyms: 2-[(cyanomethyl)sulfonyl]acetonitrile; 2-[(cyanomethyl)sulphonyl]acetonitrile

Database IDs

• CAS Number: 37463-94-8
• MDL Number: MFCD00051621
• PubChem SID: 162068153
• PubChem CID: 142163

CALCULATED PROPERTIES

• Acid pKa: 5.166289
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8139431
• LogD (pH = 7.4): -3.4947793
• Log P: -1.3159721
• Molar Refractivity: 30.1628 cm^3
• Polarizability: 12.13623 Å^3
• Polar Surface Area: 81.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%