2-[(4-nitrophenyl)sulfanyl]acetonitrile

• ChemBase ID: 58696
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(ccc(cc1)SCC#N)[N+](=O)[O-]
• Canonical SMILES: N#CCSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c9-5-6-13-8-3-1-7(2-4-8)10(11)12/h1-4H,6H2
• InChIKey: KWNGHNPPHNKAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)sulfanyl]acetonitrile
• IUPAC Traditional name: 2-[(4-nitrophenyl)sulfanyl]acetonitrile
• Synonyms: [(4-Nitrophenyl)thio]acetonitrile

Database IDs

• MDL Number: MFCD01210370
• PubChem SID: 162063459
• PubChem CID: 13068864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7660455
• LogD (pH = 7.4): 1.7660455
• Log P: 1.7660455
• Molar Refractivity: 51.3531 cm^3
• Polarizability: 18.797134 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