5-borane-2,5-dimethyl[1,3,5]dithiazinane | 191615-24-4

• 英文名称: 5-borane-2,5-dimethyl[1,3,5]dithiazinane
• 英文别名: 2,5-dimethyl-1,3,5-dithiazine-5-borane
• CAS: 191615-24-4
• 化学式: C₅H₁₄BNS₂
• 分子量: 163.116
• InChiKey: XJFZDXVRYILIGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 环数：
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• sp3杂化的碳原子比例：
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• 氢给体数：
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反应信息

• 作为反应物：
  描述：

  5-borane-2,5-dimethyl[1,3,5]dithiazinane 以 四氢呋喃 为溶剂， 生成 2,5,5-trimethyl-[1,3,5,6]-dithiazaborata
  参考文献：
  名称：

  A New Lithium 5‐Methyl‐1,3‐dithia‐5‐azacyclohex‐2‐ylborate —5‐Borane and Two Dimeric 5‐Methyl‐1,3‐dithia‐5‐azacyclohex‐2‐yllithium Compounds — Stereochemistry and Reactivity

  摘要：

  AbstractSyntheses of the dimers of axial 5‐methyl‐2‐dithiazinyllithium (4) and equatorial 5‐methyl‐2‐diethiazinyllithium‐5‐borane (5), and lithium 5‐methyl‐2‐dithiazinanylborate‐5‐borane (6) are reported. Compounds 4, 5, and 6 are configurationally and conformationally stable. The 1H‐, 13H‐, 13C‐, 11B‐, and 7Li‐NMR study of th reactions of 4 and 5 with BH3S(CH3)2, BH3—THF, and CH3I is presented.

  DOI：

  10.1002/cber.19971300622
• 作为产物：
  描述：

  2,5-Dimethyl-5-aza-1,3-dithiacyclohexane 在 dimethyl sulfide borane 作用下， 以 氘代氯仿 为溶剂， 生成 5-borane-2,5-dimethyl[1,3,5]dithiazinane
  参考文献：
  名称：

  Mono- and di-alkyl-[1,3,5]-dithiazinanes and their N–borane adducts revisited. Structural and theoretical study

  摘要：

  Structural analyses of a series of 5-alkyl-[1,3,5]-dithiazinanes [R = Me (1), iPr (2), tBu (3)], their N-BH3 adducts (1BH(3)-3BH(3)) and their 2-alkyl (R') derivatives are reported: R = Me, R' = Me (7); R = Me, R' iPr (8); R = iPr, R' = Me (10); R = tBu, R' = Me (11); and R = Me, R' = nBu (12). The reaction of 2-lithium-5-methyl-[1,3,5]-dithiazinane (4) with I-2 affords the bis-(5-methyl-[1,3,5]-dithiazinan-2-yl) (13). Isostructural compounds: [2,5,5]-trimethyl-[1,3,5]-dithiazinan-5-ium iodide (14), 5-borane-2,5-dimethyl-[1,3,5]-dithiazinane (15) and 2,5,5-trimethyl[1,3,5,6]-dithiazaborata (16) are compared. Structures of 7,8 and 10-13 were determined by B-11, C-13 and H-1 NMR and the X-ray diffraction analyses of 2, 1BH(3), 13 and 14 are reported. Optimization of two chair conformers of heterocycles 1-3,1BH(3)-3BH(3), 7, 9 (R = Me, R' = tBu), 13-16 were performed by HF/6-31++G and B3LYP/6-31G(d,p) methods and their minimum energy is compared. 2-Alkyl substituents or N-BH3 anchor the [1,3,5]-dithiazinane ring conformation allowing the analyses of steric and electronic interactions as well as the lone pairs effect in these molecules. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.04.021