2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzonitrile

• ChemBase ID: 79191
• Molecular Formular: C13H7ClN2O2S
• Molecular Mass: 290.72488
• Monoisotopic Mass: 289.99167615
• SMILES: [N+](=O)(c1cc(c(cc1)Sc1ccc(cc1)Cl)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClN2O2S/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
• InChIKey: WEYGMQKYVNIHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzonitrile
• Synonyms: 2-[(4-chlorophenyl)thio]-5-nitrobenzonitrile

Database IDs

• CAS Number: 78940-73-5
• MDL Number: MFCD00067807
• PubChem SID: 162043954
• PubChem CID: 706763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5621204
• LogD (pH = 7.4): 4.5621204
• Log P: 4.5621204
• Molar Refractivity: 76.5932 cm^3
• Polarizability: 28.542868 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true