2-[(cyanomethyl)sulfanyl]acetonitrile

• ChemBase ID: 81033
• Molecular Formular: C4H4N2S
• Molecular Mass: 112.15296
• Monoisotopic Mass: 112.00951914
• SMILES: N#CCSCC#N
• Canonical SMILES: N#CCSCC#N
• InChI: InChI=1S/C4H4N2S/c5-1-3-7-4-2-6/h3-4H2
• InChIKey: YFUCPLPDBPZLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyanomethyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(cyanomethyl)sulfanyl]acetonitrile
• Synonyms: 2-[(cyanomethyl)thio]acetonitrile

Database IDs

• CAS Number: 5848-75-9
• MDL Number: MFCD00045628
• PubChem SID: 162068152
• PubChem CID: 354968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32722393
• LogD (pH = 7.4): -0.32722393
• Log P: -0.32722393
• Molar Refractivity: 29.3147 cm^3
• Polarizability: 10.878621 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true