1,3-Dichloro-5-trichloromethyl-1λ⁴,3λ⁴-[1,3,2,4,6]dithiatriazine | 121904-35-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环化合物
• 英文名称: 1,3-Dichloro-5-trichloromethyl-1λ⁴,3λ⁴-[1,3,2,4,6]dithiatriazine
• 英文别名: 1,3-Dichloro-5-(trichloromethyl)-1lambda4,3lambda4-dithia-2,4,6-triazacyclohexa-1,3,5-triene；1,3-dichloro-5-(trichloromethyl)-1λ4,3λ4-dithia-2,4,6-triazacyclohexa-1,3,5-triene
• CAS: 121904-35-6
• 化学式: C₂Cl₅N₃S₂
• 分子量: 307.439
• InChiKey: UCEVZNRWBNBTSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.51
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  75.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,3-Dichloro-5-trichloromethyl-1λ⁴,3λ⁴-[1,3,2,4,6]dithiatriazine 在 N,N'-bis(trimethylsilyl)sulfurdiimide 作用下， 以 四氯化碳 为溶剂， 以68%的产率得到7-Trichloromethyl-1λ⁴,3λ⁴,5λ⁴-trithia-2,4,6,8,9-pentaaza-bicyclo[3.3.1]nona-1(8),2,3,5(9),6-pentaene
  参考文献：
  名称：

  Syntheses, Structures and Theoretical Investigations of 1λ ⁴ ,3λ ⁴ ,5λ ⁴ ‐Trithia‐2,4,6,8,9‐pentaazabicyclo[3.3.1]nona‐1(9),2,3,5,7‐pentaenes

  摘要：

  AbstractThe syntheses of the title compounds RCN5S3 with electron‐withdrawing aryl substituents [R = 2‐FC6H4 (1m), 4‐FC6H4 (1n), 2,6‐F2C6H3 (1o), C6F5 (1p), 4‐NCC6H4 (1q) and Cl3C (1r)] are described. The X‐ray structures of 1n, 1o, 1q and 1r, together with those of Me2NCN5S3 (1b) and 4‐CH3C6H4CN5S3 (1f), are reported. The experimentally determined dependence of the bond lengths on the substituents R within the bicyclic system RCN5S3 is well‐reflected in the results of the theoretical calculations (RHF, MP2, B3LYP). The bonding model developed shows that acceptor substituents do not influence bonding within the bicycle. In the solid state, two fundamentally different primary interactions of the RCN5S3 molecules are observed; “stacking” and “dimerisation”, which can be rationalised by electrostatic interactions between the CN5S3 units. However, secondary effects − the interactions between the R substituents − may be even more dominant. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)

  DOI：

  10.1002/ejic.200300111
• 作为产物：
  描述：

  三氯乙腈 在 trithiazyl trichloride 作用下， 以 neat (no solvent) 为溶剂， 反应 48.0h， 以77%的产率得到1,3-Dichloro-5-trichloromethyl-1λ⁴,3λ⁴-[1,3,2,4,6]dithiatriazine
  参考文献：
  名称：

  通过1,3-二氯-1,3,2,4,6-二硫代三嗪的热解反应方便地合成和收缩

  摘要：

  有机腈与（NSCl）3在23°C的反应（优选在紫外线照射下）产生六元环RCN 3 S 2 Cl 2（R = Bu t，CCl 3，Me 2 N，Et 2 N，Pr 2我N），其被转换为五元环RCN 2小号2 +氯-在温和热解。

  DOI：

  10.1039/c39890000096

文献信息

• Apblett, Allen; Chivers, Tristram, Phosphorus, Sulfur and Silicon and the Related Elements, 1989, vol. 41, p. 439 - 448
  作者：Apblett, Allen、Chivers, Tristram

  DOI：——

  日期：——
• APBLETT, ALLEN;CHIVERS, TRISTRAM, PHOSPH., SULFUR AND SILICON AND RELAT. EI FM., 41,(1989) N-4, C. 439-447
  作者：APBLETT, ALLEN、CHIVERS, TRISTRAM

  DOI：——

  日期：——