3,3,5,5-tetrabenzyl-1,2,4-trithiole | 103820-69-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3,3,5,5-tetrabenzyl-1,2,4-trithiole
• 英文别名: 3,3,5,5-Tetrabenzyl-1,2,4-trithiol；tetrabenzyl-[1,2,4]trithiolane
• CAS: 103820-69-5
• 化学式: C₃₀H₂₈S₃
• 分子量: 484.75
• InChiKey: ATLXEJIJHJCCBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.48
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3,3,5,5-tetrabenzyl-1,2,4-trithiole 在 盐酸 作用下， 以 水 为溶剂， 反应 1.5h， 以90%的产率得到1,2-bis(1,3-diphenylpropan-2-yl)disulfane
  参考文献：
  名称：

  Synthesis of 3,3,5,5-tetrabenzyl-1,2,4-trithiol and 1,2-dis(1,3-arylpropan-2-yl)disulfane

  摘要：

  Novel sulfur-containing compounds (3a-3c, 4a-4c) were obtained in ethanol with 1,3-diphenyl-2-propanone as the starting material. The advantages of this procedure were mild reaction conditions, simple protocol, and high yields. The structures of the products were characterized by IR, H-1 NMR, MS and elementary analysis. The crystal of the new compound 4a belongs to monoclinic, space group C2 with a = 18.727(3), b = 6.5179(9), c = 13.7576(18) angstrom, beta = 131.0610(10)degrees, V = 1266.2(3)angstrom(3), Z = 2, Dc = 2.136 g/cm(3), mu = 1.078 mm(-1), F(0 0 0) = 843, R = 0.0490 and wR = 0.1247 for 3211 observed reflection with I > 2 sigma(I). X-ray analysis reveals that the molecule is not symmetrical, the molecular structure is stabilized by weak pi-pi stacking interactions, and no classical hydrogen bonds can be observed. (C) 2013 Wei-Bing Hu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.05.041
• 作为产物：
  描述：

  1,3-二苯基丙烷-2,2-二硫醇 在 碘 作用下， 以 苯 为溶剂， 反应 48.0h， 以83%的产率得到3,3,5,5-tetrabenzyl-1,2,4-trithiole
  参考文献：
  名称：

  Synthesis of 3,3,5,5-tetrabenzyl-1,2,4-trithiol and 1,2-dis(1,3-arylpropan-2-yl)disulfane

  摘要：

  Novel sulfur-containing compounds (3a-3c, 4a-4c) were obtained in ethanol with 1,3-diphenyl-2-propanone as the starting material. The advantages of this procedure were mild reaction conditions, simple protocol, and high yields. The structures of the products were characterized by IR, H-1 NMR, MS and elementary analysis. The crystal of the new compound 4a belongs to monoclinic, space group C2 with a = 18.727(3), b = 6.5179(9), c = 13.7576(18) angstrom, beta = 131.0610(10)degrees, V = 1266.2(3)angstrom(3), Z = 2, Dc = 2.136 g/cm(3), mu = 1.078 mm(-1), F(0 0 0) = 843, R = 0.0490 and wR = 0.1247 for 3211 observed reflection with I > 2 sigma(I). X-ray analysis reveals that the molecule is not symmetrical, the molecular structure is stabilized by weak pi-pi stacking interactions, and no classical hydrogen bonds can be observed. (C) 2013 Wei-Bing Hu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.05.041