1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 82284
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)C)Sc1ncccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1ccccn1)C(=O)C
• InChI: InChI=1S/C13H10N2O3S/c1-9(16)10-5-6-12(11(8-10)15(17)18)19-13-4-2-3-7-14-13/h2-8H,1H3
• InChIKey: FCOYEURPIOTRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-nitro-4-(pyridin-2-ylsulfanyl)phenyl]ethanone
• Synonyms: 1-[3-nitro-4-(2-pyridylthio)phenyl]ethan-1-one

Database IDs

• CAS Number: 175137-44-7
• MDL Number: MFCD00122613
• PubChem SID: 162069403
• PubChem CID: 614998

CALCULATED PROPERTIES

• Acid pKa: 15.694111
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0358567
• LogD (pH = 7.4): 3.036405
• Log P: 3.036412
• Molar Refractivity: 74.6262 cm^3
• Polarizability: 27.69188 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true