5-bromo-2-(methylsulfanyl)-3-nitropyridine

• ChemBase ID: 807267
• Molecular Formular: C6H5BrN2O2S
• Molecular Mass: 249.0851
• Monoisotopic Mass: 247.92551041
• SMILES: n1c(c(cc(c1)Br)[N+](=O)[O-])SC
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1SC
• InChI: InChI=1S/C6H5BrN2O2S/c1-12-6-5(9(10)11)2-4(7)3-8-6/h2-3H,1H3
• InChIKey: FVXQSSPXNLMJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)-3-nitropyridine
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)-3-nitropyridine
• Synonyms: 5-BROMO-2-METHYLSULFANYL-3-NITRO-PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6869848
• LogD (pH = 7.4): 2.6869848
• Log P: 2.6869848
• Molar Refractivity: 50.9168 cm^3
• Polarizability: 19.249302 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%