2-(methylsulfanyl)-5-nitrobenzonitrile

• ChemBase ID: 75443
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: N#Cc1c(ccc(c1)[N+](=O)[O-])SC
• Canonical SMILES: N#Cc1cc(ccc1SC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O2S/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3
• InChIKey: OVIOZRLNTSCJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(methylsulfanyl)-5-nitrobenzonitrile
• Synonyms: 2-Cyano-4-nitrothioanisole; 2-(Methylthio)-5-nitrobenzonitrile 97%

Database IDs

• MDL Number: MFCD09475845
• PubChem SID: 162040361
• PubChem CID: 26369805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3975434
• LogD (pH = 7.4): 2.3975434
• Log P: 2.3975434
• Molar Refractivity: 51.8632 cm^3
• Polarizability: 18.939915 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant