2-aminocyclopentene-1-dithiocarboxy-S-acetic acid methyl ester | 286018-14-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-aminocyclopentene-1-dithiocarboxy-S-acetic acid methyl ester
• 英文别名: methyl (2-aminocyclopentene-1-dithiocarboxy)-S-acetate；ACDASAMe
• CAS: 286018-14-2
• 化学式: C₉H₁₃NO₂S₂
• 分子量: 231.34
• InChiKey: ONQTYMZVRBSXOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.62
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  52.32
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 2-aminocyclopentene-1-dithiocarboxy-S-acetic acid methyl ester 以 乙醇 为溶剂， 以73.3%的产率得到Ni(methyl (2-aminocyclopentene-1-dithiocarboxy)-S-acetate-H)2
  参考文献：
  名称：

  Nickel(II) and cobalt(II) complexes of methyl(2-aminocyclopentene-1-dithiocarboxy)-S-acetate (ACDASAMe)

  摘要：

  Nickel(II) and cobalt(II) bis-chelates of methyl(2-aminocyclopentene-1-dithiocarboxy)-S-acetate (ACDASAMe) were synthesized and characterized by spectroscopic methods and in the case of the nickel complex, X-ray single-crystal diffraction. The ligand exhibits the (N, S) coordination mode on interacting with the metal centers. The X-ray structure of the nickel(II) complex reveals a NiN2S2 distorted square planar coordination geometry with the ligands showing a cis configuration. There is no interaction between the -CH2COOMe moieties of the ligand and the metal center, however intermolecular hydrogen bonds through the carbonyl group leads to the building of dimeric associations. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.09.025
• 作为产物：
  描述：

  甲醇 、 2-aminocyclopentene-1-dithiocarboxy-S-acetic acid 在 盐酸 作用下， 反应 0.33h， 以70%的产率得到2-aminocyclopentene-1-dithiocarboxy-S-acetic acid methyl ester
  参考文献：
  名称：

  Garcia-Montalvo; Santana-Valdes; Hernandez-Gonzalez, Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 2000, vol. 39, # 3, p. 177 - 182

  摘要：

  DOI：