2-[(3,5-dimethyl-2-nitrophenyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 81790
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: [N+](=O)(c1c(cc(cc1Sc1[n+](cccc1)[O-])C)C)[O-]
• Canonical SMILES: Cc1cc(Sc2cccc[n+]2[O-])c(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O3S/c1-9-7-10(2)13(15(17)18)11(8-9)19-12-5-3-4-6-14(12)16/h3-8H,1-2H3
• InChIKey: WEPCMESFQXAKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-2-nitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(3,5-dimethyl-2-nitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(3,5-dimethyl-2-nitrophenyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00178140
• PubChem SID: 162068909
• PubChem CID: 2777758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2578704
• LogD (pH = 7.4): 3.257871
• Log P: 3.257871
• Molar Refractivity: 76.9036 cm^3
• Polarizability: 27.95645 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true