1,1-二氧代-四氢-1lambda*6*-噻吩-3-酮 | 17115-51-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环戊烷
• 中文名称: 1,1-二氧代-四氢-1lambda*6*-噻吩-3-酮
• 中文别名: 3-氧代-1,1-二氧代四氢噻吩；3-氧代四氢噻吩-1,1-二氧化物
• 英文名称: 3-oxotetrahydrothiophene dioxide
• 英文别名: dihydrothiophen-3(2H)-one 1,1-dioxide；tetrahydrothiophene-3-one-1,1-dioxide；tetrahydrothiophene-3-oxo-1,1-dioxide；3-oxotetrahydrothiophene 1,1-dioxide；3-oxothiolane 1,1-dioxide；dihydro-3(2H)-thiophenone 1,1-dioxide；1,1-dioxothiolan-3-one
• CAS: 17115-51-4
• 化学式: C₄H₆O₃S
• mdl: MFCD00154869
• 分子量: 134.156
• InChiKey: UOEHJNULMZMQNM-UHFFFAOYSA-N

物化性质

• 熔点：
  62 °C(Solv: ethanol (64-17-5))
• 沸点：
  393.3±35.0 °C(Predicted)
• 密度：
  1.461±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Tetrahydrothiophene-3-oxo-1,1-dioxide
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Tetrahydrothiophene-3-oxo-1,1-dioxide
CAS number: 17115-51-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C4H6O3S
Molecular weight: 134.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,1-二氧代-四氢-1lambda*6*-噻吩-3-酮 在 溴 、 碳酸氢钠 作用下， 以 氯仿 为溶剂， 生成 2-brom-3-oxosulfolan
  参考文献：
  名称：

  Belletire, J. L.; Spletzer, E. G., Synthetic Communications, 1983, vol. 13, # 4, p. 269 - 272

  摘要：

  DOI：
• 作为产物：
  描述：

  1,1-二氧代-3-羟基-四氢噻吩 在 水合锰 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 1,1-二氧代-四氢-1lambda*6*-噻吩-3-酮
  参考文献：
  名称：

  [EN] IMIDAZO [4, 5 -C] PYRIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES
  [FR] DÉRIVÉS D'IMIDAZO[4, 5-C]PYRIDINES UTILES POUR LE TRAITEMENT DE MALADIES DÉGÉNÉRATIVES ET INFLAMMATOIRES

  摘要：

  在此，R1、L1、R3、R4、Cy、L2和R5的定义如下。根据公式I披露了新型咪唑吡啶类化合物，能够抑制JAK，这些化合物可以制备为药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如过敏性或炎症性疾病、自身免疫疾病、增生性疾病、移植排斥、涉及软骨周转障碍的疾病、先天软骨畸形以及与IL6或干扰素过度分泌相关的疾病。

  公开号：

  WO2013117645A1

文献信息

• [1,2,4]Triazino[2,3-с]quinazolines 2*. Synthesis, structure, and anticonvulsant activity of new 3′-R1-spiro[(aza/oxa/thia)cycloalkyl-1(3, 4),6′-[1,2,4]triazino[2,3-c]quinazolin]-2′(7′H)-ones
  作者：Oleksii Yu. Voskoboynik、Olexandra S. Kolomoets、Vitaliy A. Palchikov、Sergyi I. Kovalenko、Igor F. Belenichev、Svetlana V. Shishkina

  DOI：10.1007/s10593-017-2184-8

  日期：2017.10

  Previously unknown 3′-R1-spiro[(aza/oxa/thia)cycloalkyl-1(3, 4),6′-[1,2,4]triazino[2,3-c]quinazolin]-2′(7′H)-ones were obtained on the basis of (5+1) cyclocondensation reaction of substituted 6-R1-3-(2-aminophenyl)-1,2,4-triazin-5(2Н)-ones with cyclic ketones. It was established that the steric and electronic factors of cyclic ketones did not affect the reaction duration and product yields. The structure

  以前未知的3'-R 1-螺[[氮杂/氧杂/硫杂]环烷基-1（3，4），6'-[1,2,4]三嗪[2,3- c ]喹唑啉] -2'（ 7' ħ的（5 + 1）取代的6-R的环化缩合反应的基础上获得） -酮1 -3-（2-氨基苯基）-1,2,4-三嗪-5-（2 Н带） -酮环状酮。已经确定，环状酮的空间和电子因素不影响反应持续时间和产物产率。合成的化合物的结构通过证明1 Н和13 C NMR光谱法，质谱法，和X射线结构分析。合成的化合物被表征为有前途的抗惊厥药。
• [EN] IMIDAZO [4, 5 -C] PYRIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES<br/>[FR] DÉRIVÉS D'IMIDAZO[4, 5-C]PYRIDINES UTILES POUR LE TRAITEMENT DE MALADIES DÉGÉNÉRATIVES ET INFLAMMATOIRES
  申请人：GALAPAGOS NV

  公开号：WO2013117645A1

  公开（公告）日：2013-08-15

  Wherein R1, L1, R3, R4, Cy, L2 and R5 are as defined herein. Novel imidazolopyridines according to Formula I, able to inhibit JAK are disclosed, these compounds may be prepared as a pharmaceutical composition, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, allergic or inflammatory conditions, autoimmune diseases, proliferative diseases, transplantation rejection, diseases involving impairment of cartilage turnover, congenital cartilage malformations, and/or diseases associated with hypersecretion of IL6 or interferons.

  在此，R1、L1、R3、R4、Cy、L2和R5的定义如下。根据公式I披露了新型咪唑吡啶类化合物，能够抑制JAK，这些化合物可以制备为药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如过敏性或炎症性疾病、自身免疫疾病、增生性疾病、移植排斥、涉及软骨周转障碍的疾病、先天软骨畸形以及与IL6或干扰素过度分泌相关的疾病。
• Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks
  作者：Oleksandra Kolomoets、Оleksii Voskoboynik、Oleksii Antypenko、Galyna Berest、Inna Nosulenko、Vitaliy Palchikov、Olexandr Karpenko、Sergiy Kovalenko

  DOI：10.17344/acsi.2017.3575

  日期：2017.12.15

  search of novel promising anti-inflammatory agents among the insufficiently known 3'-R-10'-R1-spiro[hetaryl-3(4),6'-[1,2,4]triazino[2,3-c]quinazolin]-2'(7'H)-ones. The virtual combinatorial library of previously unknown spiro-condensed derivatives of [1,2,4]triazino[2,3-c]quinazolines was formed and promising COX-2 inhibitors were identified by molecular docking method. Potential anti-inflammatory

  目前的工作致力于在未知的3'-R-10'-R1-spiro [hetaryl-3（4），6'-[1,2,4] triazino [ 2,3-c]喹唑啉] -2'（7'H）-一。形成了以前未知的[1,2,4]三嗪基[2,3-c]喹唑啉螺旋稠合衍生物的虚拟组合库，并通过分子对接方法鉴定了有希望的COX-2抑制剂。通过取代的3-（2-氨基苯基）-6-R-1,2,4-三嗪-5（2H）-与杂环酮的[5 +1]-环缩合反应合成潜在的抗炎药。通过复杂的理化方法验证了合成化合物的结构，并讨论了光谱特征。使用福尔马林诱导的爪水肿模型研究获得的化合物的抗炎活性，并鉴定出高活性化合物。进行的SAR分析表明，将三嗪基[2,3-c]喹唑啉部分与螺缩合的片段结合使用是创建新型抗炎剂的合理方法。
• Merging Halogen-Atom Transfer (XAT) and Cobalt Catalysis to Override E2-Selectivity in the Elimination of Alkyl Halides: A Mild Route toward <i>contra</i>-Thermodynamic Olefins
  作者：Huaibo Zhao、Alastair J. McMillan、Timothée Constantin、Rory C. Mykura、Fabio Juliá、Daniele Leonori

  DOI：10.1021/jacs.1c06768

  日期：2021.9.15

  mechanistically distinct tactic to carry E2-type eliminations on alkyl halides. This strategy exploits the interplay of α-aminoalkyl radical-mediated halogen-atom transfer (XAT) with desaturative cobalt catalysis. The methodology is high-yielding, tolerates many functionalities, and was used to access industrially relevant materials. In contrast to thermal E2 eliminations where unsymmetrical substrates give regioisomeric

  我们在这里报告了一种在烷基卤化物上进行 E2 型消除的机械上不同的策略。该策略利用了 α-氨基烷基自由基介导的卤素原子转移 (XAT) 与去饱和钴催化的相互作用。该方法产量高，具有多种功能，并用于获取工业相关材料。与不对称底物产生区域异构混合物的热 E2 消除相比，这种方法能够通过微调钴催化剂的电子和空间性质，获得高烯烃位置选择性。这一史无前例的机械特性允许访问禁忌-thermodynamic烯烃，由E2淘汰难以捉摸。
• Cu-Catalyzed Pyridine Synthesis via Oxidative Annulation of Cyclic Ketones with Propargylamine
  作者：Svitlana O. Sotnik、Andrii I. Subota、Anton Y. Kliuchynskyi、Dmytro V. Yehorov、Anton S. Lytvynenko、Alexander B. Rozhenko、Sergey V. Kolotilov、Sergey V. Ryabukhin、Dmitriy M. Volochnyuk

  DOI：10.1021/acs.joc.0c03038

  日期：2021.6.4

  limitation of the reaction were studied using 24 different cyclic ketones as starting materials. The fused pyridine yield decreased among cyclic ketones in the following order: six-membered ≫ eight-membered > five-membered ∼ seven-membered. The elaborated reaction conditions demonstrated tolerance to a number of protective functional groups in ketone such as ester, tert-butoxycarbonyl (Boc)-protected amine

  描述了通过环酮与炔丙胺反应的 Cu 催化、易于扩展的一锅法合成稠合吡啶。该方案基于 30 多次实验的结果进行了优化。在空气中存在 5.0 mol% CuCl 2的情况下，以i -PrOH 作为溶剂获得最高的产物产率。与众所周知的 Au 催化协议相比，我们的程序是“实验室友好的”，具有成本效益，适合制备数十克基于稠合吡啶的构建块，并且不需要高压高压灭菌技术。将反应中的催化剂量减少到 1.25 mol % CuCl 2提供的产率与使用 5 mol% 催化剂所达到的产率相当，但需要更长的反应时间。提出了一个合理的反应机制。使用 24 种不同的环酮作为原料研究了反应的范围和限制。环酮之间的稠合吡啶产率按以下顺序降低：六元≫八元>五元~七元。精心设计的反应条件证明对酮中的许多保护性官能团具有耐受性，例如酯、叔丁氧羰基 (Boc) 保护的胺和缩醛部分。