2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 81386
• 分子式: C10H10N2OS2
• 平均质量: 238.3292
• 单一同位素质量: 238.02345495
• SMILES: [n+]1(c(cccc1)SCc1csc(n1)C)[O-]
• Canonical SMILES: Cc1scc(n1)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C10H10N2OS2/c1-8-11-9(6-14-8)7-15-10-4-2-3-5-12(10)13/h2-6H,7H2,1H3
• InChIKey: LJPXYHGQUDZEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD00099561
• PubChem SID: 162068505
• PubChem CID: 2777260

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0057492
• LogD (pH = 7.4): 1.0069647
• Log P: 1.0069802
• 摩尔折射率: 63.4584 cm^3
• 极化性: 23.948723 Å^3
• 极化表面积: 38.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true