2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase编号: 85997
• 分子式: C14H11N3OS2
• 平均质量: 301.38664
• 单一同位素质量: 301.03435399
• SMILES: [n+]1(ccccc1SCc1ccc(cc1)c1ncns1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1SCc1ccc(cc1)c1ncns1
• InChI: InChI=1S/C14H11N3OS2/c18-17-8-2-1-3-13(17)19-9-11-4-6-12(7-5-11)14-15-10-16-20-14/h1-8,10H,9H2
• InChIKey: GKKWGFUFDXOBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• 别名: 2-{[4-(1,2,4-thiadiazol-5-yl)benzyl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD01567061
• PubChem SID: 162073113
• PubChem CID: 625004

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7357728
• LogD (pH = 7.4): 2.7357757
• Log P: 2.7357757
• 摩尔折射率: 94.3564 cm^3
• 极化性: 31.588577 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true