2-(pyridin-4-yl)ethane-1-thiol

• ChemBase编号: 92344
• 分子式: C7H9NS
• 平均质量: 139.21806
• 单一同位素质量: 139.04557029
• SMILES: n1ccc(cc1)CCS
• Canonical SMILES: SCCc1ccncc1
• InChI: InChI=1S/C7H9NS/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
• InChIKey: VBAOEVKQBLGWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)ethane-1-thiol
• IUPAC传统名: 2-(pyridin-4-yl)ethanethiol
• 别名: 4-PEM; 4-(2-Mercaptoethyl)pyridine; 2-(Pyridin-4-yl)ethanethiol; 4-Pyridineethanethiol; 4-Pyridylethylmercaptan; 2-(Pyridin-4-yl)ethane-1-thiol; 4-(2-Thioethyl)pyridine

登记号

• CAS号: 2127-05-1
• MDL号: MFCD00973403
• PubChem SID: 162079042
• PubChem CID: 150969

理论计算性质

• Acid pKa: 10.161304
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2165759
• LogD (pH = 7.4): 1.5210869
• Log P: 1.5282543
• 摩尔折射率: 41.5006 cm^3
• 极化性: 16.096521 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow Liquid

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere
• 保存注意事项: Irritant/Keep Cold

参考文献

• Bartone, N., et al.: J. Protein Chem., 10, 603 (1991)