2-Methyl-4,6-bis[(octylthio)methyl]phenol

CAS 110553-27-0  ·  C25H44OS2  ·  MW 424.8 g/mol

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3D模型2-Methyl-4,6-bis[(octylthio)methyl]phenol，CAS 110553-27-0，分子式C25H44OS2, 摩尔质量 424.8 g/mol

模型视图

  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – 3D球棍模型, MolGod Viewer
    3D球棍模型
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – 3D骨架模型, MolGod Viewer
    3D骨架模型
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – 3D空间填充模型, MolGod Viewer
    3D空间填充模型
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – 二维结构, MolGod Viewer
    二维结构

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关于 2-Methyl-4,6-bis[(octylthio)methyl]phenol

2-Methyl-4,6-bis[(octylthio)methyl]phenol 是一种化学品，登记号为 CAS 110553-27-0，分子式为 C25H44OS2，摩尔质量为 424.8 g/mol。

该分子包含 72 个原子，通过 72 个化学键连接。 该化合物的完整系统 IUPAC 名称为 2-methyl-4,6-bis(octylsulfanylmethyl)phenol。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 分配系数 logP = 9.7 (正值，亲脂性化合物)，极性表面积 PSA = 70.8 Ų，1 个氢键供体和 3 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
Molecular formulaC25H44OS2
Molar mass424.8 g/mol
IUPAC2-methyl-4,6-bis(octylsulfanylmethyl)phenol
SMILESCCCCCCCCSCC1=CC(=C(C(=C1)C)O)CSCCCCCCCC
InChIKeyGAODDBNJCKQQDY-UHFFFAOYSA-N
logP (XLogP3)9.7
PSA70.8 Ų
HBD / HBA1 / 3
PubChem CIDCID 113646 ↗
科学文献

Related literature

2 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

筛选：导出：📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 发表时间线（文章数：2）

2004：文章数 120042012：文章数 12012

柱高 = 当年的文章数量。将鼠标悬停在柱上可查看详情。

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

同义词
110553-27-0 · 2-methyl-4,6-bis((octylthio)methyl)phenol · 4,6-Bis(octylthiomethyl)-o-cresol · Irganox 1520 · 2-methyl-4,6-bis[(octylthio)methyl]phenol · Phenol, 2-methyl-4,6-bis[(octylthio)methyl]- · UNII-C73V7OV6Q3 · Phenol, 2-methyl-4,6-bis((octylthio)methyl)- · C73V7OV6Q3 · 2,4-bis(octylthiomethyl)-6-methylphenol · 2,4-dioctylthiomethyl-6-methylphenol · DTXCID4024199 · 402-860-6 · RefChem:88111 · 2-methyl-4,6-bis(octylsulfanylmethyl)phenol
数据来源
相关分子
📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/113646
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0), C25H44OS2 - 3D ball-and-stick molecular model, engraved element symbols (C H O S), MolGod STL preview下载图片

MG-STL-110553-27-0-ENGRAVED · 813,294 △ · 39 MB · SHA-256 eabec7584809b409

下载 3D 模型 · ENGRAVED · C H O S

2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0), C25H44OS2 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-110553-27-0-NORMAL · 30,240 △ · 1 MB · SHA-256 fea63d5abd9bf522

下载 3D 模型

模型
2-Methyl-4,6-bis[(octylthio)methyl]phenol · 110553-27-0
InChIKey
GAODDBNJCKQQDY-UHFFFAOYSA-N
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0)
许可与来源记录
2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) →
MolGod 分子记录
2-Methyl-4,6-bis[(octylthio)methyl]phenol →
源数据
PubChem CID 113646 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
fea63d5abd9bf522dd8b5bd5ec3172f630d1090e60d6a57478811a613975d2b0
MD5 (STL)
5d6f8018c4841be05bbec2859af05ef5
模型标识符
MG-STL-110553-27-0
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
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本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

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