1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 177192
• 分子式: C9H11NOS
• 平均质量: 181.25474
• 单一同位素质量: 181.05613498
• SMILES: c1nccc(c1)CCSC(=O)C
• Canonical SMILES: CC(=O)SCCc1ccncc1
• InChI: InChI=1S/C9H11NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h2-3,5-6H,4,7H2,1H3
• InChIKey: SKXOSCYOXNMXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethanone
• 别名: Ethanethioic Acid S-[2-(4-Pyridinyl)ethyl] Ester; 4-PETA; 4-Pyridylethyl Thiolacetate

登记号

• CAS号: 385398-71-0
• PubChem SID: 164233102
• PubChem CID: 1521763

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2524172
• LogD (pH = 7.4): 1.3671229
• Log P: 1.3688618
• 摩尔折射率: 50.9684 cm^3
• 极化性: 19.96621 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - P995010

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)