[(2-nitro-4-phenylphenyl)sulfanyl]formonitrile

• ChemBase ID: 251248
• Molecular Formular: C13H8N2O2S
• Molecular Mass: 256.27982
• Monoisotopic Mass: 256.03064851
• SMILES: [N+](=O)(c1cc(ccc1SC#N)c1ccccc1)[O-]
• Canonical SMILES: N#CSc1ccc(cc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C13H8N2O2S/c14-9-18-13-7-6-11(8-12(13)15(16)17)10-4-2-1-3-5-10/h1-8H
• InChIKey: HJNSDHRPJWTPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-nitro-4-phenylphenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(2-nitro-4-phenylphenyl)sulfanyl]formonitrile
• Synonyms: [(2-nitro-4-phenylphenyl)sulfanyl]formonitrile

Database IDs

• MDL Number: MFCD03147216
• PubChem SID: 164307158
• PubChem CID: 47002116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.857855
• LogD (pH = 7.4): 3.857855
• Log P: 3.857855
• Molar Refractivity: 72.3843 cm^3
• Polarizability: 27.883848 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.186

Product Information

• Purity: 95%