PhCH(OH)C(O)SCD3 | 922498-88-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: PhCH(OH)C(O)SCD3
• 英文别名: S-(trideuteriomethyl) 2-hydroxy-2-phenylethanethioate
• CAS: 922498-88-2
• 化学式: C₉H₁₀O₂S
• 分子量: 185.219
• InChiKey: DMZQTNVQMPTUIN-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  PhCH(OH)C(O)SCD3 在 [(bpta)Zn(CH₃CN)2(H₂O)](ClO₄)2 、 水 作用下， 以 乙腈 为溶剂， 反应 288.0h， 生成 氘代甲硫醇-D3 、 hydroxyphenylacetate
  参考文献：
  名称：

  Thioester Hydrolysis Promoted by a Mononuclear Zinc Complex

  摘要：

  The mononuclear zinc complex [(bpta)Zn](ClO4)(2)center dot 0.5H(2)O promotes the hydrolysis of the thioester PhCH(OH)C(O)SCD3 when dissolved in CH3CN:H2O (50:50 buffered at pH 9.0). This reaction results in the formation of a mixture of CD3SH and a zinc thiolate complex, the latter of which can be protonated to generate additional CD3SH. Kinetic studies revealed an overall second-order reaction with an activation energy that is similar to that found for aqueous OH- promoted thioester hydrolysis. These studies represent the first investigation of chemistry relevant to that occurring in the monozinc-containing form of human glyoxalase II.

  DOI：

  10.1021/ic902322h

文献信息

• Thioester Hydrolysis Promoted by a Mononuclear Zinc Complex
  作者：James J. Danford、Atta M. Arif、Lisa M. Berreau

  DOI：10.1021/ic902322h

  日期：2010.2.1

  The mononuclear zinc complex [(bpta)Zn](ClO4)(2)center dot 0.5H(2)O promotes the hydrolysis of the thioester PhCH(OH)C(O)SCD3 when dissolved in CH3CN:H2O (50:50 buffered at pH 9.0). This reaction results in the formation of a mixture of CD3SH and a zinc thiolate complex, the latter of which can be protonated to generate additional CD3SH. Kinetic studies revealed an overall second-order reaction with an activation energy that is similar to that found for aqueous OH- promoted thioester hydrolysis. These studies represent the first investigation of chemistry relevant to that occurring in the monozinc-containing form of human glyoxalase II.