3-(2-sulfanyl-1H-1,3-benzodiazol-1-yl)propanenitrile

• ChemBase ID: 232102
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c1(nc2c(n1CCC#N)cccc2)S
• Canonical SMILES: N#CCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C10H9N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,7H2,(H,12,14)
• InChIKey: ZTDPCQYRGYIUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-sulfanyl-1H-1,3-benzodiazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2-sulfanyl-1,3-benzodiazol-1-yl)propanenitrile
• Synonyms: 3-(2-Mercapto-benzoimidazol-1-yl)-propionitrile

Database IDs

• MDL Number: MFCD02679766
• PubChem SID: 164288012
• PubChem CID: 2809686

CALCULATED PROPERTIES

• Acid pKa: 7.886199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0086312
• LogD (pH = 7.4): 1.9158511
• Log P: 2.0335822
• Molar Refractivity: 57.1116 cm^3
• Polarizability: 23.085037 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%