3-nitro-4-(pyridin-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 83273
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)Sc1ncccc1)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccccn1
• InChI: InChI=1S/C12H8N2O3S/c15-8-9-4-5-11(10(7-9)14(16)17)18-12-3-1-2-6-13-12/h1-8H
• InChIKey: LOTNYZDCYYYZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(pyridin-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 3-nitro-4-(pyridin-2-ylsulfanyl)benzaldehyde
• Synonyms: 3-nitro-4-(2-pyridylthio)benzaldehyde

Database IDs

• MDL Number: MFCD00098763
• PubChem SID: 162070392
• PubChem CID: 2779978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.190711
• LogD (pH = 7.4): 3.1912599
• Log P: 3.191267
• Molar Refractivity: 70.8074 cm^3
• Polarizability: 25.858446 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true