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

• ChemBase编号: 177189
• 分子式: C7H9NS
• 平均质量: 139.21806
• 单一同位素质量: 139.04557029
• SMILES: c1cnc(cc1)CCS
• Canonical SMILES: SCCc1ccccn1
• InChI: InChI=1S/C7H9NS/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2
• InChIKey: NJUDGWVAKJCALG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 2044-28-2
• PubChem SID: 164233099
• PubChem CID: 150963

理论计算性质

• Acid pKa: 10.147311
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2844454
• LogD (pH = 7.4): 1.5524281
• Log P: 1.5580777
• 摩尔折射率: 40.9228 cm^3
• 极化性: 16.098507 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: Chloroform
• 外观: Clear Colourless Liquid
• 沸点: 48°C /0.18 mm

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P994000

Useful for determination of dehydroalanine content of proteins after processing.

参考文献

• Bartone, N.A., et al.: J. of Protein Chemistry, 10, 6, 603 (1991)
• Kung, P., et al.: Bioorg. Med. Chem. Lett., 15, 2829 (1991)