2-{[2-(hydroxyimino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81221
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: [n+]1(c(cccc1)SC/C(=N/O)/C(C)(C)C)[O-]
• Canonical SMILES: O/N=C(\C(C)(C)C)/CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C11H16N2O2S/c1-11(2,3)9(12-14)8-16-10-6-4-5-7-13(10)15/h4-7,14H,8H2,1-3H3
• InChIKey: QMLXRBZDLPJECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(hydroxyimino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2-(hydroxyimino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-[(2-hydroxyimino-3,3-dimethylbutyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00120872
• PubChem SID: 162068340
• PubChem CID: 5708770

CALCULATED PROPERTIES

• Acid pKa: 8.611732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.035411
• LogD (pH = 7.4): 2.0099983
• Log P: 2.0358028
• Molar Refractivity: 66.8787 cm^3
• Polarizability: 25.432648 Å^3
• Polar Surface Area: 58.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true