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

• ChemBase ID: 81220
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: [n+]1(c(cccc1)SCC(=O)C(C)(C)C)[O-]
• Canonical SMILES: O=C(C(C)(C)C)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C11H15NO2S/c1-11(2,3)9(13)8-15-10-6-4-5-7-12(10)14/h4-7H,8H2,1-3H3
• InChIKey: KBHJMDMBFNOYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120871
• PubChem SID: 162068339
• PubChem CID: 2777075

CALCULATED PROPERTIES

• Acid pKa: 17.96807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0263221
• LogD (pH = 7.4): 2.0263228
• Log P: 2.0263228
• Molar Refractivity: 63.057 cm^3
• Polarizability: 24.0811 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true