2-Thioxo-1,3,4,11-tetrathia-cyclopenta[b]anthracene-5,10-dione | 180385-47-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-Thioxo-1,3,4,11-tetrathia-cyclopenta[b]anthracene-5,10-dione
• 英文别名: 2-Sulfanylidene-1,3-dithiolo[4,5-b]naphtho[2,3-e][1,4]dithiine-5,10-dione；14-sulfanylidene-11,13,15,17-tetrathiatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9-dione
• CAS: 180385-47-1
• 化学式: C₁₃H₄O₂S₅
• 分子量: 352.504
• InChiKey: WYHRNXIAYLVVGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  167
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-Thioxo-1,3,4,11-tetrathia-cyclopenta[b]anthracene-5,10-dione 在 mercury(II) diacetate 作用下， 以 氯仿 、 溶剂黄146 为溶剂， 反应 2.0h， 以65%的产率得到1,3-dithioleno[4,5-e]naphtho[2,3-b]1,4-dithiin-2,5,10-trione
  参考文献：
  名称：

  Kniess, Torsten; Mayer, Roland, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1996, vol. 51, # 6, p. 901 - 904

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-二氯-1,4-萘醌 、 4,5-dimercapto-1,3-dithiole-2-thione, sodium salt 以 苯 为溶剂， 反应 4.0h， 以65%的产率得到2-Thioxo-1,3,4,11-tetrathia-cyclopenta[b]anthracene-5,10-dione
  参考文献：
  名称：

  Kniess, Torsten; Mayer, Roland, Zeitschrift fur Naturforschung, B: Chemical Sciences, 1996, vol. 51, # 6, p. 901 - 904

  摘要：

  DOI：

文献信息

• ——
  作者：Miguel A. Mendez-Rojas、Satish G. Bodige、Krzysztof Ejsmont、William H. Watson

  DOI：10.1023/a:1013722518076

  日期：——

  A series of organosulfur compounds was characterized by NMR, IR, mass spectroscopy, cyclic voltammetry, and chemical analyses. The crystal structures of six compounds were determined: 1,3-dithioleno[4,5-e]naphtho[2,3-b]1,4-dithiin-2,5, 10-trione (1b), P (1) over bar, a = 7.665(4), b = 7.997(4), c =11.443(5) Angstrom, alpha = 91.311(8), beta = 92.516(8), gamma = 117.53(7)degrees; 6,7-dimethylbenzo[1,2-b]1,3-dithioleno[4,5-e]1,4-dithiin-2,5,8-trione (2b), P2(1)/m; a = 3.933(1), b = 12.864(2), c = 11.943(3) Angstrom, beta = 99.161(4)degrees; 6-phenyl-2-thioxo-6-hydrocyclopenta[2,1-b]1,3-dithioleno[4,5-e]1,4-dithiin-5,7-dione (3a), C2/c, a = 32.408(6), b = 3.8743(8), c = 27.123(5) Angstrom, beta = 125.171(7)degrees; 6-phenyl-1,3-dithioleno[4,5-e]3-pyrrolino[3,4-b]1,4-dithiin-5,7-trione (3b); P2(1)/n, a = 7.9712(9), b = 6.1976(7), c = 55.978(6) Angstrom, beta = 91.096(1)degrees; 2,3,7,8-tetramethyl-thianthrene-1,4,6,9-tetraone (4), P2(1)/c, a = 4.195(1); b = 17.924(5), c = 9.682(3) Angstrom, beta = 98.509(5)degrees; 3H,6H-1,4-oxathiino[6',5'-2,1]naphtho[3,4-e]1,4-oxathiin-2,7-dione (5), P2(1)/n, a = 9.3522(7), b = 7.8782(6), c = 17.118(1) Angstrom, beta = 93.171(1)degrees. Several structures exhibited significant S-S intermolecular interactions, suggesting that the molecules might be precursors for preparing nonmetallic conductors.