tetrabutylammonium 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thiol | 1359864-43-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: tetrabutylammonium 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thiol
• CAS: 1359864-43-9
• 化学式: C₉H₇N₂O₂S*C₁₆H₃₆N
• 分子量: 449.701
• InChiKey: ZQHJIJIXUIFRCU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.65
• 重原子数：
  31.0
• 可旋转键数：
  14.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  48.15
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  四丁基溴化铵 、 potassium 2-(4-methoxybenzoyl)hydrazinecarbodithioate 以 水 为溶剂， 以1.625 g的产率得到tetrabutylammonium 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thiol
  参考文献：
  名称：

  Synthesis and X-ray structural studies of Cd(II) and Ni(II) complexes of 5-(4-methoxy phenyl), 5-(2-pyridyl) and 5-(2-methoxy phenyl)-1,3,4-oxadiazole-2-thione

  摘要：

  Three new mixed ligand complexes [Cd(en)(2)(4-mpot)(2)] (1) (Ni(2-pytone)(2)(en)(2)] (2) and [Ni(2-mpot)(2)(en)(2)] (3) {4-mpot = 5-(4-methoxy-phenyl)-1,3,4-oxadiazole-2-thione, 2-pytone = 5-(2-pyridyl)-1,3,4-oxadiazole-2-thione, 2-mpot = 5-(2-methoxy-phenyl)-1,3,4-oxadiazole-2-thione} have been prepared containing en as co-ligand. Potassium N-(4-methoxy benzoyl)-hydrazinecarbodithioate cyclized to 5-(4-methoxy-phenyl)-1,3,4-oxadiazole-2-thiol on addition of tetrabutylammonium bromide which then reacted with Cd(OAc)(2)center dot 2H(2)O and ethylenediamine to form complex 1, whereas potassium N-(2-methoxy benzoyl/pyridine-2-carbonyl)-hydrazinecarbodithioates (RCONHNHCSSK) underwent cyclization during complexation in the presence of en to give the complexes of the corresponding 5-aryl-1,3,4-oxadiazole-2-thiones. The complexes have been characterized by physicochemical techniques and single crystal X-ray structure determination. In the complexes the metal center has a six coordinate octahedral arrangement coordinated by 4N atoms of two en and two covalently bonded N atoms of the oxadiazole-2-thione anions. All the complexes contain extended hydrogen bonding providing supramolecular (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.12.015