{[(4-nitrophenyl)methyl]sulfanyl}carbonitrile

• ChemBase ID: 112214
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: [O-][N+](=O)c1ccc(CSC#N)cc1
• Canonical SMILES: N#CSCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
• InChIKey: NUMYTLIHYKESKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-nitrophenyl)methyl]sulfanyl}carbonitrile
• IUPAC Traditional name: [(4-nitrophenyl)methyl]sulfanylcarbonitrile
• Synonyms: p-NITROBENZYLTHIOCYANATE

Database IDs

• CAS Number: 13287-49-5
• PubChem SID: 162096905
• PubChem CID: 83306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4534414
• LogD (pH = 7.4): 2.4534414
• Log P: 2.4534414
• Molar Refractivity: 51.9847 cm^3
• Polarizability: 18.850065 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82°C

DETAILS

MP Biomedicals - 05222950

MP Biomedicals Rare Chemical collection