3,6,9-trithiabicyclo<9.3.1>pentadeca-1(15)11,13-triene | 54945-32-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 3,6,9-trithiabicyclo<9.3.1>pentadeca-1(15)11,13-triene
• 英文别名: 2,5,8-trithia<9>-m-benzenophane；2,5,8-trithia-(9)-m-benzenophane；2,5,8-trithia{9}-m-benzenophane；2,5,8-Trithia<9>metabenzenophan；2,5,8-Trithia<9>metabenzophan；3,6,9-Trithiabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• CAS: 54945-32-3
• 化学式: C₁₂H₁₆S₃
• 分子量: 256.457
• InChiKey: MYFAAWQKWCVTJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  75.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,6,9-trithiabicyclo<9.3.1>pentadeca-1(15)11,13-triene 、 silver trifluoromethanesulfonate 以 二氯甲烷-D2 、 氘代乙腈 为溶剂， 生成 [Ag(2,5,8-trithia[9]-m-cyclophane)](CF3SO3)
  参考文献：
  名称：

  Silver(I)-Selective Thioether Ligands. Solution NMR and X-ray Structural Studies on the Interaction of 2,5,8-Trithia[9]-m-cyclophane and Related Ligands with Silver(I)

  摘要：

  The reaction of 2,5,8-trithia[9]-m-cyclophane (L(1)) with AgCF3SO3 in a 1:1 ratio produced the polymeric material {[Ag(L(1))][CF3SO3]. CH3CN}(x). This polymer crystallized in the space group P2(1)/c with a = 11.218(2) Angstrom, b = 11.317(3) Angstrom c = 17.035(7) Angstrom, beta = 104.17(2)degrees, V = 2097(2) Angstrom(3), and Z = 4. The structure refined to R = 4.11% and R(W) = 5.69% for 1261 reflections with F-o(2) > 3 sigma(F-o(2)). NMR solution data indicate a multiplicity of solution structures in rapid exchange. The exchange of L(1) and analogues with their respective silver complexes in CD3CN/CD2Cl2 was examined by NMR spectroscopy. The L(1) exchange on silver was shown by the dilution method to be D or I-D in character.

  DOI：

  10.1021/ic00126a007
• 作为产物：
  描述：

  末端脱氧核苷酸转移酶 、 间二溴苄 生成 3,6,9-trithiabicyclo<9.3.1>pentadeca-1(15)11,13-triene
  参考文献：
  名称：

  Boric acid mediated preparation of mesocyclic thiocrown ethers containing xylylene units. Molecular structures of 3,8-dibenzo-1,6-di-thiacyclodecane and 2,5,8-trithia-(9)-p-benzenophane

  摘要：

  Reaction of a dithiol with B(OH)3 and base in MeOH followed by reaction with xylylene dibromides proceeds selectively to give the corresponding ortho, meta or para-cyclophanes in good yield (70-86 %). The syntheses of examples of all three types of benzenophanes are discussed. The molecular structures of 3,8-dibenzo-1,6-dithiacyclodecane (8) and 2,5,8-trithia-(9)-p-benzenophane (5) have been determined by X-ray crystallography. Crystal data for 8: space group P2(1)/c with a=8.2745(10), b=4.9330(10), c=16.5500(12) A, beta=100.37 (1)-degrees, Z=2; R=0.043 (R(w)=0.045) for 949 reflections (I>2.5 sigma (I)). Crystal data for 5 (150K): Space group P2(1)/c with a=10.310(1), b=7.430 (1), c=17.681(2) A, beta=113.27(1)-degrees, Z=4; R=0.065 (R(w)=0.065) for 1969 reflections (I>2.5 sigma(I)).

  DOI：

  10.1016/s0040-4020(01)85752-5

文献信息

• De Groot, Broer; Hanan, Garry S.; Loeb, Stephen J., Inorganic Chemistry, 1991, vol. 30, # 24, p. 4644 - 4647
  作者：De Groot, Broer、Hanan, Garry S.、Loeb, Stephen J.

  DOI：——

  日期：——
• Silver(<scp>I</scp>) ion-selective electrodes based on polythiamacrocycles
  作者：Jaume Casabó、Lourdes Mestres、Lluis Escriche、Francesc Teixidor、Consuelo Pérez-Jiménez

  DOI：10.1039/dt9910001969

  日期：——

  Some polythiamacrocycles having aromatic rings as macrocyclic components have been synthesised and tested as sensors in solid-state electrodes. High selectivity for Ag+, even over that for Hg2+, and excellent electrode properties have been found.
• Edema, Jilles J. H.; Stock, H. Thijs; Buter, Jan, Angewandte Chemie, 1993, vol. 105, # 3, p. 448 - 451
  作者：Edema, Jilles J. H.、Stock, H. Thijs、Buter, Jan、Kellogg, Richard M.、Smeets, Wilberth J. J.、et al.

  DOI：——

  日期：——