2-[(2-oxo-2-phenylethyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 85248
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: [n+]1(c(cccc1)SCC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C13H11NO2S/c15-12(11-6-2-1-3-7-11)10-17-13-8-4-5-9-14(13)16/h1-9H,10H2
• InChIKey: MKNZGOPMKVYLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2-phenylethyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(2-oxo-2-phenylethyl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(2-oxo-2-phenylethyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00832441
• PubChem SID: 162072364
• PubChem CID: 2795247

CALCULATED PROPERTIES

• Acid pKa: 14.685227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6513993
• LogD (pH = 7.4): 1.6514
• Log P: 1.6514001
• Molar Refractivity: 69.6206 cm^3
• Polarizability: 26.283554 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true