2-methylheptane-1-thiol | 110502-76-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醇
• 英文名称: 2-methylheptane-1-thiol
• CAS: 110502-76-6
• 化学式: C₈H₁₈S
• 分子量: 146.297
• InChiKey: REQHQBQJVSKNDY-UHFFFAOYSA-N

物化性质

• 沸点：
  188.4±8.0 °C(Predicted)
• 密度：
  0.835±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-methylheptane-1-thiol 在 nickel(II) triflate 、 氢溴酸 、 溶剂黄146 、 二甲基亚砜 作用下， 以 二氯甲烷 为溶剂， 以78 %的产率得到
  参考文献：
  名称：

  使用 DMSO/HBr 将硫醇氧化为磺酰衍生物的高效且温和的方法

  摘要：

  通过二甲基亚砜/溴化氢对硫醇进行氧化官能化，描述了一种温和实用的合成磺酰衍生物的方法，该衍生物在药物、材料和有机合成中具有广泛的应用。DMSO/HBr 的简单条件、低成本和易得性，以及转化的多功能性，使得该策略在合成各种磺酰衍生物（包括磺酰胺、磺酰氟、磺酰叠氮化物和磺酸盐）方面非常有效。机理研究表明，DMSO 作为末端氧化剂，HBr 既作为亲核试剂又作为氧化还原介体来转移氧原子。

  DOI：

  10.1039/d3sc04945k
• 作为产物：
  描述：

  2-甲基-1-庚醇 在 吡啶 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 2-methylheptane-1-thiol
  参考文献：
  名称：

  Structure–Odor Correlations in Homologous Series of Alkanethiols and Attempts To Predict Odor Thresholds by 3D-QSAR Studies

  摘要：

  Homologous series of alkane-1-thiols, alkane-2-thiols, alkane-3-thiols, 2-methylalkane-1-thiols, 2-methylalkane-3-thiols, 2-methylalkane-2-thiols, and alkane-1,?-dithiols were synthesized to study the influence of structural changes on odor qualities and odor thresholds. In particular, the odor thresholds were strongly influenced by steric effects: In all homologous series a minimum was observed for thiols with five to seven carbon atoms, whereas increasing the chain length led to an exponential increase in the odor threshold. Tertiary alkanethiols revealed clearly lower odor thresholds than found for primary or secondary thiols, whereas neither a second mercapto group in the molecule nor an additional methyl substitution lowered the threshold. To investigate the impact of the SH group, odor thresholds and odor qualities of thiols were compared to those of the corresponding alcohols and (methylthio)alkanes. Replacement of the SH group by an OH group as well as S-methylation of the thiols significantly increased the odor thresholds. By using comparative molecular field analysis, a 3D quantitative structureactivity relationship model was created, which was able to simulate the odor thresholds of alkanethiols in good agreement with the experimental results. NMR and mass spectrometric data for 46 sulfur-containing compounds are additionally supplied.

  DOI：

  10.1021/jf506135c

文献信息

• [EN] NEW ORGANIC COMPOUNDS FOR ELECTROLUMINESCENCE AND ORGANIC ELECTROLUMINESCENT DEVICES USING THE SAME<br/>[FR] NOUVEAUX COMPOSES ORGANIQUES POUR L'ELECTROLUMINESCENCE ET DISPOSITIFS ELECTROLUMINESCENTS ORGANIQUES DANS LESQUELS ILS SONT UTILISES
  申请人：LG CHEMICAL LTD

  公开号：WO2003095445A1

  公开（公告）日：2003-11-20

  Disclosed is a novel group of compounds having a general structure of anthracene body substituted with at least one thiophenyl group, which can be further substituted with various substituent groups. These new compounds are generally compatible with organic electroluminescence. Also disclosed are organic electroluminescent devices and method of making the same. The organic electroluminescent devices include at least one of the compounds in various layers thereof. Organic electroluminescent devices employing the new compounds in their light-emitting layers show outstanding stability.

  揭示了一类新的化合物群，其具有一个蒽骨架的一般结构，并且至少被一种噻吩基团取代，该基团可以进一步被各种取代基团取代。这些新化合物通常与有机电致发光兼容。还揭示了有机电致发光器件以及其制备方法。有机电致发光器件包括其中的至少一种化合物在各种层中。在其发光层中使用新化合物的有机电致发光器件表现出出色的稳定性。
• Antibacterial compound
  申请人：SANKYO COMPANY, LIMITED

  公开号：US20030171330A1

  公开（公告）日：2003-09-11

  A compound of formula (I) 1 wherein R 1 and R 2 represent a hydrogen atom or an aryl, a heterocyclic, an alkyl or an alkenyl, which are optionally substituted, R 3 represents a hydrogen atom or a hydroxyl and X 1 and X 2 represent an oxygen atom, a sulfur atom or a nitrogen containing group, a pharmaceutically acceptable derivative thereof or a salt thereof. A pharmaceutical composition comprising the compound for the prevention or treatment of a bacterial infection. A method for the prevention or treatment of a bacterial infection in a warm-blooded animal comprising administering a pharmacologically effective amount of the compound.

  式（I）的化合物，其中R1和R2代表氢原子或芳基、杂环基、烷基或烯基，可以是可选择取代的；R3代表氢原子或羟基；X1和X2代表氧原子、硫原子或含氮基团，其药用上可接受的衍生物或盐。包括该化合物的药物组合物，用于预防或治疗细菌感染。一种方法，用于在温血动物中预防或治疗细菌感染，包括给予该化合物的药理有效量。
• [DE] BENZOLSULFONAMID-DERIVATE ALS HERBIZIDE ODER DESIKKANTE/DEFOLIANTE VERBINDUNGEN<br/>[EN] BENZENESULPHONAMIDE DERIVATIVES AS HERBICIDES OR DESICCANT/DEFOLIANT COMPOUNDS<br/>[FR] DERIVES DE BENZOLSULFONAMIDE CONSTITUANT DES COMPOSES HERBICIDES OU DESSICCANTS/DEFOLIANTS
  申请人：BASF AG

  公开号：WO2004089914A1

  公开（公告）日：2004-10-21

  Die vorliegende Erfindung betrifft Benzolsulfonamid-Derivate der Formel (I) (I), Verfahren und Zwischenprodukte zu ihrer Herstellung; sowie die Verwendung dieser Verbindungen oder diese Verbindungen enthaltende Mittel zur Bekämpfung unerwünschter Pflanzen und zur Desikkation/Defoliation von Pflanzen.

  这项发明涉及公式（I）（I）的苯磺酰胺衍生物，以及它们的制备方法和中间体；以及使用这些化合物或含有这些化合物的制剂来对抗不良植物和使植物脱水/落叶。
• Pyrimidine nucleoside derivatives having anti-tumor activity, their preparation and use
  申请人：Sankyo Company Limited

  公开号：EP0536936A1

  公开（公告）日：1993-04-14

  Compounds of formula (I): [in which: R¹, R² and R³ are the same or different and each represents a hydrogen atom, an optionally substituted alkanoyl group or an alkenylcarbonyl group, provided that at least one of R¹, R² and R³ represents an unsubstituted alkanoyl group having from 5 to 24 carbon atoms, said substituted alkanoyl group or said alkenylcarbonyl group; and one of R⁴ and R⁵ represents a hydrogen atom and the other represents a cyano group]; have valuable anti-tumour activity.

  式子（I）的化合物：[其中：R¹、R²和R³相同或不同，每个代表氢原子、可选取代的脂肪酰基团或烯基羰基团，前提是至少有一个R¹、R²和R³代表有5到24个碳原子的未取代脂肪酰基团，或者是所述取代的脂肪酰基团或所述烯基羰基团；R⁴和R⁵中的一个代表氢原子，另一个代表氰基]，具有有价值的抗肿瘤活性。
• Benzenesulphonamide derivatives as herbicides or desiccant/defoliant compounds
  申请人：Hamprecht Gerhard

  公开号：US20060211577A1

  公开（公告）日：2006-09-21

  The present invention relates to benzenesulfonamide derivatives of the formula I in which the variables are as defined below: X 1 is hydrogen or halogen; X 2 is hydrogen, cyano, CS—NH 2 , halogen, alkyl or haloalkyl; X 3 is hydrogen, cyano, alkyl, alkoxyalkyl, cycloalkyl, alkenyl, alkynyl or phenylalkyl, where the phenyl radical for its part may be substituted; Y is a group —C(A)B, SO 2 or SO 2 NR 2 ; A is oxygen or sulfur; B is oxygen, sulfur, NR 2 or a bond; R 1 is hydrogen, halogen, hydroxy, alkyl, cycloalkyl, cycloalkylalkyl, alkenyl, cycloalkenyl, alkynyl, alkoxy, cycloalkyloxy, alkenyloxy, alkynyloxy, aryl, aryloxy, arylalkyl, where the 13 last mentioned radicals for their part may be substituted; unsubstituted or substituted four- to six-membered heterocyclyl; unsubstituted or substituted four- to six-membered heterocyclyl-C 1 -C 4 -alkyl; unsubstituted or substituted five- or six-membered heteroaryl having one to four nitrogen atoms or having one to three nitrogen atoms and one oxygen or one sulfur atom or having one oxygen or sulfur atom; or unsubstituted or substituted five- or six-membered heteroaryl-C 1 -C 4 -alkyl having one to four nitrogen atoms or having one to three nitrogen atoms and one oxygen or one sulfur atom or having one oxygen or sulfur atom; R 2 is hydrogen,-alkyl, alkenyl, alkynyl, cycloalkyl, where the four last mentioned radicals may be partially or fully halogenated; or R 1 and R 2 together with the nitrogen atom to which they are attached form an unsubstituted or substituted three- to seven-membered heterocycle; Q is a radical from the group consisting of Q 1 to Q 39 ; to processes and intermediates for their preparation and to the use of these compounds or of the compositions comprising these compounds for controlling unwanted plants and for the desiccation/defoliation of plants.

  本发明涉及公式I的苯磺酰胺衍生物，其中变量定义如下：X1为氢或卤素；X2为氢、氰、CS—NH2、卤素、烷基或卤代烷基；X3为氢、氰、烷基、烷氧基烷基、环烷基、烯基、炔基或苯基烷基，其中苯基基团本身可以被取代；Y为—C(A)B、SO2或SO2NR2基团；A为氧或硫；B为氧、硫、NR2或键；R1为氢、卤素、羟基、烷基、环烷基烷基、烯基、环烯基、炔基、烷氧基、环烷氧基、烯氧基、炔氧基、芳基、芳氧基、芳基烷基，其中最后提到的基团本身可以被取代；未取代或取代的四至六元杂环基；未取代或取代的四至六元杂环基-C1-C4-烷基；未取代或取代的具有一到四个氮原子或具有一到三个氮原子和一个氧或硫原子或具有一个氧或硫原子的五元或六元杂芳基；或未取代或取代的具有一到四个氮原子或具有一到三个氮原子和一个氧或硫原子或具有一个氧或硫原子的五元或六元杂芳基-C1-C4-烷基；R2为氢、烷基、烯基、炔基、环烷基，其中最后提到的基团可能部分或完全卤代；或R1和R2与它们连接的氮原子一起形成未取代或取代的三至七元杂环；Q为来自由Q1到Q39组成的基团；以及它们的制备过程和中间体，以及使用这些化合物或包含这些化合物的组合物来控制不良植物和进行植物脱水/脱叶。