2,2-dimethyl-1,3-dithiepin | 14198-71-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代缩醛
• 英文名称: 2,2-dimethyl-1,3-dithiepin
• 英文别名: 2,2-dimethyl-1,3-dithia-5-cycloheptene；4,7-dihydro-2,2-dimethyl-1,3-dithiepin；2,2-Dimethyl-1,3-dithiacyclohept-5-en；2,2-Dimethyl-1,3-dithiepen-5-en；(z)-2,2-Dimethyl-4,7-dihydro-1,3-dithiepine；2,2-dimethyl-4,7-dihydro-1,3-dithiepine
• CAS: 14198-71-1
• 化学式: C₇H₁₂S₂
• 分子量: 160.304
• InChiKey: QIAPKIJAPKIEDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  50.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-1,3-dithiepin 以 环己烷 为溶剂， 生成 cyclohexyl isopropyl sulfide
  参考文献：
  名称：

  Photochemistry of mercaptoles

  摘要：

  DOI：

  10.1021/jo00824a026
• 作为产物：
  描述：

  cis-2-butene-1,4-dithiol 、 丙酮 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 18.0h， 以28%的产率得到2,2-dimethyl-1,3-dithiepin
  参考文献：
  名称：

  Hindson, Andrew C.; MacCorquodale, Finlay; Walton, John C., Journal of the Chemical Society. Perkin transactions II, 1993, # 5, p. 871 - 877

  摘要：

  DOI：

文献信息

• Stereochemistry of seven-membered heterocycles: XLVII. Synthesis, NMR, XRD, and theoretical investigation of monosulfoxides of (Z)-4,7-dihydro-1λ4,3-dithiepine series
  作者：A. N. Galyautdinova、R. M. Vafina、O. N. Kataeva、O. A. Lodochnikova、S. G. Gnevashev、O. I. Gnezdilov、V. V. Gavrilov、Yu. G. Shtyrlin、G. A. Chmutova、E. N. Klimovitskii

  DOI：10.1134/s107042801002017x

  日期：2010.2

  acid the corresponding 4,7-dihydro-1λ4,3-dithiepine 1-oxides were synthesized in ∼85% yield. A complete assignment of signals in the 1H and 13C NMR spectra of the compounds obtained was established. According to XRD analysis the seven-membered heterocycles crystallized in conformations chair or boat. The calculations by DFT method in the B3LYP/6-31G(d,p) version showed the possibility of conformational

  通过的（氧化Ž）-4,7-二氢-1,3- dithiepines与间氯过苯甲酸相应的4,7-二氢1λ 4，3-dithiepine 1氧化物是在〜85％产率合成。在获得的化合物的1 H和13 C NMR光谱中建立了信号的完整分配。根据XRD分析，七元杂环以椅子或船形结晶。在B3LYP / 6-31G（d，p）版本中通过DFT方法进行的计算表明，这些形式在气相中可能发生构象平衡。
• Stereochemistry of seven-membered heterocycles: XLV. Highly diastereoselective addition of dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate to 2-substituted 1,3-dithiacyclohept-5-enes
  作者：R. M. Vafina、A. T. Gubaidullin、O. N. Kataeva、I. A. Litvinov、Yu. G. Shtyrlin、E. N. Klimovitskii

  DOI：10.1134/s1070428006100277

  日期：2006.10

  Conformationally heterogeneous 2-substituted 1,3-dithiacyclohept-5-enes (R = Ph, Me, t-Bu), which exist in solution as chair and boat conformers, react with dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate with high exo-diastereoselectivity: only the chair conformer is involved. The steric structure of 4-methyl-3,5dithia-9,10-diazabicyclo[5.4.0]undeca-7,10-diene was determined by X-ray analysis. Its crystal packing and supramolecular structure were also analyzed.
• Photochemistry of mercaptoles
  作者：Glenn A. Berchtold、Robert E. Kohrman

  DOI：10.1021/jo00824a026

  日期：1971.12
• Hindson, Andrew C.; MacCorquodale, Finlay; Walton, John C., Journal of the Chemical Society. Perkin transactions II, 1993, # 5, p. 871 - 877
  作者：Hindson, Andrew C.、MacCorquodale, Finlay、Walton, John C.

  DOI：——

  日期：——