dimethyl 1,4-dithiepane-6,6-dicarboxylate | 1448223-84-4

• 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: dimethyl 1,4-dithiepane-6,6-dicarboxylate
• 英文别名: Dimethyl 1,4-dithiepane-6,6-dicarboxylate
• CAS: 1448223-84-4
• 化学式: C₉H₁₄O₄S₂
• 分子量: 250.34
• InChiKey: JGFWAJMNRMRNJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  103
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 1,2-乙二硫醇 、 丙二酸二甲酯 在 iron(III) chloride 作用下， 以 水 、 乙醇 、 氯仿 为溶剂， 反应 8.5h， 以72%的产率得到dimethyl 1,4-dithiepane-6,6-dicarboxylate
  参考文献：
  名称：

  Heterocyclization of dimethyl malonate with SH acids and formaldehyde in the presence of catalysts

  摘要：

  Three-component heterocyclization of dimethyl malonate with SH acids (H2S, ethane-1,2-dithiol) and formaldehyde in the presence of 5 mol % of transition metal chlorides (FeCl3, CoCl2, NiCl2) gave dimethyl 1,3-dithiane-5,5-dicarboxylate and dimethyl 1,4-dithiepane-6,6-dicarboxylate. The reactions in the presence of transition metal chlorides hydrates were accompanied by Krapcho decarboxylation with formation of methyl 1,3-dithiane-5-carboxylate and methyl 1,4-dithiepane-6-carboxylate.

  DOI：

  10.1134/s1070428013070191

文献信息

• Heterocyclization of dimethyl malonate with SH acids and formaldehyde in the presence of catalysts
  作者：V. R. Akhmetova、N. S. Akhmadiev、V. M. Yanybin、N. F. Galimzyanova

  DOI：10.1134/s1070428013070191

  日期：2013.7

  Three-component heterocyclization of dimethyl malonate with SH acids (H2S, ethane-1,2-dithiol) and formaldehyde in the presence of 5 mol % of transition metal chlorides (FeCl3, CoCl2, NiCl2) gave dimethyl 1,3-dithiane-5,5-dicarboxylate and dimethyl 1,4-dithiepane-6,6-dicarboxylate. The reactions in the presence of transition metal chlorides hydrates were accompanied by Krapcho decarboxylation with formation of methyl 1,3-dithiane-5-carboxylate and methyl 1,4-dithiepane-6-carboxylate.