5-nitro-2-(phenylsulfanyl)benzonitrile

• ChemBase ID: 34205
• Molecular Formular: C13H8N2O2S
• Molecular Mass: 256.27982
• Monoisotopic Mass: 256.03064851
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])Sc1ccccc1)C#N
• Canonical SMILES: N#Cc1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
• InChIKey: KUWFTPAQURHOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(phenylsulfanyl)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(phenylsulfanyl)benzonitrile
• Synonyms: 5-Nitro-2-(phenylthio)benzonitrile

Database IDs

• MDL Number: MFCD00117818
• PubChem SID: 160997512
• PubChem CID: 706762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9580758
• LogD (pH = 7.4): 3.9580758
• Log P: 3.9580758
• Molar Refractivity: 71.7884 cm^3
• Polarizability: 26.649988 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false