2,2-二苯基-1,3,2-二硫杂锡杂环戊烷 | 4312-01-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,2-二苯基-1,3,2-二硫杂锡杂环戊烷
• 英文名称: 2,2-Diphenyl-2-stanna-1,3-dithiacyclopentan
• 英文别名: Ph2Sn(EDT)；Diphenyltin(2+);ethane-1,2-dithiolate
• CAS: 4312-01-0
• 化学式: C₁₄H₁₄S₂Sn
• 分子量: 365.107
• InChiKey: AXWGQSYWVPHYRD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.72
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  50.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2,2-二苯基-1,3,2-二硫杂锡杂环戊烷 以 neat (no solvent, solid phase) 为溶剂， 以84.29%的产率得到diphenyltin sulfide
  参考文献：
  名称：

  Structures, semi-empirical calculations and thermolyses of some five- and six-membered chelate organotin mercaptide complexes

  摘要：

  Characterization of Ph2Sn(Cl)(MBT) (1) (HMBT = 2-mercaptobenzothiazole) has been carried out by IR, Mossbauer, H-1, C-13 and Sn-119 spectroscopies and by X-ray crystallography for 1 together with that of Ph2Sn(SCH2CH2S) (2). Compound 1, unexpectedly obtained from the reaction between Ph2SnCl2 and KMBT in a 1:2 mole ratio, has a trigonal-bipyramidal geometry, due to intramolecular Sn-N interactions, both in the solid state and in solution; the axial sites are occupied by N and Cl, N(24)Sn-Cl(4) = 155.27(17)degrees, the chelate bite angle, N(24)-SN-S(15), is 64.65(17)degrees. Compound 2 is essentially monomeric in the solid state and has a distorted tetrahedral structure; the bond angles at tin vary from 92.50(16)degrees [S(2) Sn-S(5)] to 116.4(6)degrees [C(6)-Sn-C(12)]. The shortest intermolecular Sn ... S contact in 2 is 3.885 Angstrom, just within the sum of the van der Waals' radii for Sn and S (4.0 Angstrom). PM3 semi-empirical calculations for 2 indicated that the geometry at the tin center can be accounted for by a high degree of p-character in the tin bonding orbitals to sulfur; PM3 semi-empirical calculations on Ph2Sn(SCH4CH2CH2S) (3) indicated the geometry at tin to be less distorted from tetrahedral, with a S-Sn-S angle of 99 degrees; the calculations further indicated that the only stable conformation of the six-membered ring in 3 is the chair form. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00259-x
• 作为产物：
  描述：

  1,2-Ethanedithiol, disodium salt 、 二苯基二氯化锡 以 四氢呋喃 、 正己烷 为溶剂， 以57%的产率得到2,2-二苯基-1,3,2-二硫杂锡杂环戊烷
  参考文献：
  名称：

  Structures, semi-empirical calculations and thermolyses of some five- and six-membered chelate organotin mercaptide complexes

  摘要：

  Characterization of Ph2Sn(Cl)(MBT) (1) (HMBT = 2-mercaptobenzothiazole) has been carried out by IR, Mossbauer, H-1, C-13 and Sn-119 spectroscopies and by X-ray crystallography for 1 together with that of Ph2Sn(SCH2CH2S) (2). Compound 1, unexpectedly obtained from the reaction between Ph2SnCl2 and KMBT in a 1:2 mole ratio, has a trigonal-bipyramidal geometry, due to intramolecular Sn-N interactions, both in the solid state and in solution; the axial sites are occupied by N and Cl, N(24)Sn-Cl(4) = 155.27(17)degrees, the chelate bite angle, N(24)-SN-S(15), is 64.65(17)degrees. Compound 2 is essentially monomeric in the solid state and has a distorted tetrahedral structure; the bond angles at tin vary from 92.50(16)degrees [S(2) Sn-S(5)] to 116.4(6)degrees [C(6)-Sn-C(12)]. The shortest intermolecular Sn ... S contact in 2 is 3.885 Angstrom, just within the sum of the van der Waals' radii for Sn and S (4.0 Angstrom). PM3 semi-empirical calculations for 2 indicated that the geometry at the tin center can be accounted for by a high degree of p-character in the tin bonding orbitals to sulfur; PM3 semi-empirical calculations on Ph2Sn(SCH4CH2CH2S) (3) indicated the geometry at tin to be less distorted from tetrahedral, with a S-Sn-S angle of 99 degrees; the calculations further indicated that the only stable conformation of the six-membered ring in 3 is the chair form. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(00)00259-x

文献信息

• Structures, semi-empirical calculations and thermolyses of some five- and six-membered chelate organotin mercaptide complexes
  作者：Ana Paula G de Sousa、Rosalice M Silva、Amary Cesar、James L Wardell、John C Huffman、Anuar Abras

  DOI：10.1016/s0022-328x(00)00259-x

  日期：2000.6

  Characterization of Ph2Sn(Cl)(MBT) (1) (HMBT = 2-mercaptobenzothiazole) has been carried out by IR, Mossbauer, H-1, C-13 and Sn-119 spectroscopies and by X-ray crystallography for 1 together with that of Ph2Sn(SCH2CH2S) (2). Compound 1, unexpectedly obtained from the reaction between Ph2SnCl2 and KMBT in a 1:2 mole ratio, has a trigonal-bipyramidal geometry, due to intramolecular Sn-N interactions, both in the solid state and in solution; the axial sites are occupied by N and Cl, N(24)Sn-Cl(4) = 155.27(17)degrees, the chelate bite angle, N(24)-SN-S(15), is 64.65(17)degrees. Compound 2 is essentially monomeric in the solid state and has a distorted tetrahedral structure; the bond angles at tin vary from 92.50(16)degrees [S(2) Sn-S(5)] to 116.4(6)degrees [C(6)-Sn-C(12)]. The shortest intermolecular Sn ... S contact in 2 is 3.885 Angstrom, just within the sum of the van der Waals' radii for Sn and S (4.0 Angstrom). PM3 semi-empirical calculations for 2 indicated that the geometry at the tin center can be accounted for by a high degree of p-character in the tin bonding orbitals to sulfur; PM3 semi-empirical calculations on Ph2Sn(SCH4CH2CH2S) (3) indicated the geometry at tin to be less distorted from tetrahedral, with a S-Sn-S angle of 99 degrees; the calculations further indicated that the only stable conformation of the six-membered ring in 3 is the chair form. (C) 2000 Published by Elsevier Science S.A. All rights reserved.