1-chloro-3-(2,6-dimethyl-4-phenoxyphenylsulfanyl)propan-2-ol | 1039387-79-5

• 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: 1-chloro-3-(2,6-dimethyl-4-phenoxyphenylsulfanyl)propan-2-ol
• CAS: 1039387-79-5
• 化学式: C₁₇H₁₉ClO₂S
• 分子量: 322.856
• InChiKey: JCKSIDGQOHGORM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.79
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  29.46
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-chloro-3-(2,6-dimethyl-4-phenoxyphenylsulfanyl)propan-2-ol 在 potassium carbonate 作用下， 生成
  参考文献：
  名称：

  Conformational analyses of thiirane-based gelatinase inhibitors

  摘要：

  SB-3CT is a thiirane-containing inhibitor of the gelatinase class of matrix metalloprotease enzymes. In support of the mechanistic study of this inhibition, the conformational analyses of SB-3CT (and of two methyl-substituted derivatives) were undertaken using X-ray crystallography and molecular dynamics simulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.131
• 作为产物：
  描述：

  2,6-Dimethyl-4-phenoxybenzenethiol 、 环氧氯丙烷 生成 1-chloro-3-(2,6-dimethyl-4-phenoxyphenylsulfanyl)propan-2-ol
  参考文献：
  名称：

  Conformational analyses of thiirane-based gelatinase inhibitors

  摘要：

  SB-3CT is a thiirane-containing inhibitor of the gelatinase class of matrix metalloprotease enzymes. In support of the mechanistic study of this inhibition, the conformational analyses of SB-3CT (and of two methyl-substituted derivatives) were undertaken using X-ray crystallography and molecular dynamics simulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.131