2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetonitrile

• ChemBase ID: 254940
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: c1(nc2c([nH]1)cccc2)SCC#N
• Canonical SMILES: N#CCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7N3S/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,6H2,(H,11,12)
• InChIKey: WJJCHVFVLQOWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetonitrile
• Synonyms: (1H-benzimidazol-2-ylthio)acetonitrile

Database IDs

• MDL Number: MFCD00520508
• PubChem SID: 164310850
• PubChem CID: 1811342

CALCULATED PROPERTIES

• Acid pKa: 10.339009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7786847
• LogD (pH = 7.4): 1.7959011
• Log P: 1.7965695
• Molar Refractivity: 52.4122 cm^3
• Polarizability: 21.24596 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%