3,3,6,6-tetramethyl-1,2,5-trithiepane

• 分子结构分类: 有机化合物 - 有机硫化合物 - 有机二硫化物
• 英文名称: 3,3,6,6-tetramethyl-1,2,5-trithiepane
• 化学式: C₈H₁₆S₃
• 分子量: 208.413
• InChiKey: MCIUUFKUCKTXFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  75.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  异丁烯硫醚 在 sodium hydrogensulfide 、 三乙胺 作用下， 以 甲醇 为溶剂， 反应 48.0h， 以11%的产率得到3,3,7,7-tetramethyl-1,2,5-trithiepane
  参考文献：
  名称：

  Identification, Synthesis, and Conformation of Tri- and Tetrathiacycloalkanes from Marine Bacteria

  摘要：

  [GRAPHICS]Seven new cyclic natural polysulfides 1-7 were identified in extracts of two bacterial Cytophaga strains (CFB-phylum) isolated from biofilms from the North Sea. Their structures are based on mono- and dimeric-cyclization products of 2-methylpropane-1,2- dithiol 8, which was also present in the extract in trace amounts. The structures were deduced by analysis of their mass spectra and confirmed by synthesis. The H-1 NMR spectra of some these compounds suggested a high flexibility of the trithiepane and tetrathiocane systems. Therefore, their conformation was further analyzed by DFT calculations and dynamic NMR spectroscopy. While thiepane 4 possesses a twist-chair lowest energy conformation, its isomers 2 and 3 adopt a chairlike conformation, as does the tetrathiocane 5. In contrast, tetrathiocane 6 favors again a twisted chair conformation.

  DOI：

  10.1021/jo070048w

文献信息

• Processes and host cells for genome, pathway, and biomolecular engineering
  申请人：enEvolv, Inc.

  公开号：US10370654B2

  公开（公告）日：2019-08-06

  The present disclosure provides compositions and methods for genomic engineering.

  本公开提供了基因组工程的组合物和方法。
• PROCESSES AND HOST CELLS FOR GENOME, PATHWAY, AND BIOMOLECULAR ENGINEERING
  申请人：enEvolv, Inc.

  公开号：EP3027754A1

  公开（公告）日：2016-06-08
• US9944925B2
  申请人：——

  公开号：US9944925B2

  公开（公告）日：2018-04-17
• [EN] PROCESSES AND HOST CELLS FOR GENOME, PATHWAY, AND BIOMOLECULAR ENGINEERING<br/>[FR] PROCÉDÉS ET CELLULES HÔTES POUR INGÉNIERIE BIOMOLÉCULAIRE, GÉNOMIQUE ET DE LA VOIE
  申请人：ENEVOLV INC

  公开号：WO2015017866A1

  公开（公告）日：2015-02-05

  The present disclosure provides compositions and methods for genomic engineering.
• Identification, Synthesis, and Conformation of Tri- and Tetrathiacycloalkanes from Marine Bacteria
  作者：Paul Sobik、Jörg Grunenberg、Katalin Böröczky、Hartmut Laatsch、Irene Wagner-Döbler、Stefan Schulz

  DOI：10.1021/jo070048w

  日期：2007.5.1

  [GRAPHICS]Seven new cyclic natural polysulfides 1-7 were identified in extracts of two bacterial Cytophaga strains (CFB-phylum) isolated from biofilms from the North Sea. Their structures are based on mono- and dimeric-cyclization products of 2-methylpropane-1,2- dithiol 8, which was also present in the extract in trace amounts. The structures were deduced by analysis of their mass spectra and confirmed by synthesis. The H-1 NMR spectra of some these compounds suggested a high flexibility of the trithiepane and tetrathiocane systems. Therefore, their conformation was further analyzed by DFT calculations and dynamic NMR spectroscopy. While thiepane 4 possesses a twist-chair lowest energy conformation, its isomers 2 and 3 adopt a chairlike conformation, as does the tetrathiocane 5. In contrast, tetrathiocane 6 favors again a twisted chair conformation.