2-oxo-1,4-dithiacyclohexane | 52965-37-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环化合物
• 英文名称: 2-oxo-1,4-dithiacyclohexane
• 英文别名: 1,2,5-Oxadithiane
• CAS: 52965-37-4
• 化学式: C₃H₆OS₂
• 分子量: 122.212
• InChiKey: WYNOXOSVEISGHN-UHFFFAOYSA-N

物化性质

• 沸点：
  200.8±45.0 °C(Predicted)
• 密度：
  1.267±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  59.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甲醇 、 trans-tetrapyridinedioxidorhenium(V) chloride 、 2-oxo-1,4-dithiacyclohexane 在 water 、 sodium acetate 作用下， 以 甲醇 为溶剂， 以41%的产率得到
  参考文献：
  名称：

  Synthesis and structural characterisation of rhenium(V) oxo-thioether thiolate complexes with pendant ester or carboxylate groups

  摘要：

  The preparation and characterisation of novel Re ore-complexes derived from 2-oxo-1,4-dithiacyclohexane is reported. The direct reaction of [ReO(2)py(4)][Cl] with a cyclic thioester in water or methanol in presence of base resulted in the synthesis of the carboxylate complex [ReO(HL1)(L-1)] (1) (HL1 = SCH2CH2SCH2COOH) and methyl ester rhenium complex [ReO(L-1)(L-2)] (2) (L-2 = SCH2CH2SCH2COOMe) respectively. The ester complex was also prepared from [ReO4](-), by using SnCl2 as a reducing agent in methanolic solution at pH around 8. The complexes were characterised by IR,H-1,C-13 NMR, FAB MS, crystallographic, and elemental analyses. The X-ray crystal structures of both 1 and 2 were determined by single crystal X-ray diffraction. In both complexes the coordination geometry around Re is pseudo octahedral and the carboxyl oxygen of the uncoordinated carboxylate or ester group is in an anti confirmation with respect to the oxo ligand. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(98)00322-3

文献信息

• Synthesis and structural characterisation of rhenium(V) oxo-thioether thiolate complexes with pendant ester or carboxylate groups
  作者：Mohamad J. Al-Jeboori、Jonathan R. Dilworth、Wolfgang Hiller

  DOI：10.1016/s0020-1693(98)00322-3

  日期：1999.2

  The preparation and characterisation of novel Re ore-complexes derived from 2-oxo-1,4-dithiacyclohexane is reported. The direct reaction of [ReO(2)py(4)][Cl] with a cyclic thioester in water or methanol in presence of base resulted in the synthesis of the carboxylate complex [ReO(HL1)(L-1)] (1) (HL1 = SCH2CH2SCH2COOH) and methyl ester rhenium complex [ReO(L-1)(L-2)] (2) (L-2 = SCH2CH2SCH2COOMe) respectively. The ester complex was also prepared from [ReO4](-), by using SnCl2 as a reducing agent in methanolic solution at pH around 8. The complexes were characterised by IR,H-1,C-13 NMR, FAB MS, crystallographic, and elemental analyses. The X-ray crystal structures of both 1 and 2 were determined by single crystal X-ray diffraction. In both complexes the coordination geometry around Re is pseudo octahedral and the carboxyl oxygen of the uncoordinated carboxylate or ester group is in an anti confirmation with respect to the oxo ligand. (C) 1999 Elsevier Science S.A. All rights reserved.