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

• ChemBase编号: 81221
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[2-(hydroxyimino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[2-(hydroxyimino)-3,3-dimethylbutyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-[(2-hydroxyimino-3,3-dimethylbutyl)thio]pyridinium-1-olate

登记号

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

理论计算性质

• Acid pKa: 8.611732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.035411
• LogD (pH = 7.4): 2.0099983
• Log P: 2.0358028
• 摩尔折射率: 66.8787 cm^3
• 极化性: 25.432648 Å^3
• 极化表面积: 58.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true