2-[(naphthalen-1-ylmethyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase编号: 84750
• 分子式: C16H13NOS
• 平均质量: 267.34552
• 单一同位素质量: 267.07178504
• SMILES: [n+]1(ccccc1SCc1cccc2ccccc12)[O-]
• Canonical SMILES: [O-][n+]1ccccc1SCc1cccc2c1cccc2
• InChI: InChI=1S/C16H13NOS/c18-17-11-4-3-10-16(17)19-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2
• InChIKey: DTUBZUWCDNLZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(naphthalen-1-ylmethyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC传统名: 2-[(naphthalen-1-ylmethyl)sulfanyl]pyridin-1-ium-1-olate
• 别名: 2-[(1-naphthylmethyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD01314178
• PubChem SID: 162071866
• PubChem CID: 2794896

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3406827
• LogD (pH = 7.4): 3.3406835
• Log P: 3.3406835
• 摩尔折射率: 80.6833 cm^3
• 极化性: 31.96171 Å^3
• 极化表面积: 25.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true