Bis(dodecylsulfanylthiocarbonyl) disulfide

Name: Bis(dodecylsulfanylthiocarbonyl) disulfide (CAS 870532-86-8) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 870532-86-8 · C₂₆H₅₀S₆ · MW 555.1 g/mol

关于 Bis(dodecylsulfanylthiocarbonyl) disulfide

Bis(dodecylsulfanylthiocarbonyl) disulfide 是一种化学品，登记号为 CAS 870532-86-8，分子式为 C₂₆H₅₀S₆，摩尔质量为 555.1 g/mol。

该分子包含 82 个原子，通过 81 个化学键连接。该化合物的完整系统 IUPAC 名称为 dodecylsulfanyl-(dodecylsulfanylcarbothioyldisulfanyl)methanethione。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 = 14.7 (正值，亲脂性化合物)，极性表面积 PSA = 165 Å²，0 个氢键供体和 6 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 formula	C₂₆H₅₀S₆
Molar mass	555.1 g/mol
IUPAC	dodecylsulfanyl-(dodecylsulfanylcarbothioyldisulfanyl)methanethione
SMILES	`CCCCCCCCCCCCSC(=S)SSC(=S)SCCCCCCCCCCCC`
InChIKey	`UUNRYKCXJSDLRD-UHFFFAOYSA-N`
logP (XLogP3)	14.7
PSA	165 Å²
HBD / HBA	0 / 6
PubChem CID	CID 11692515 ↗

科学文献

Related literature

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

<i>m</i> ‐Nitrophenyl Disulfide.

(2003)

$ PaywallDOI ↗PDF ↗

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

Bis(dodecylsulfanylthiocarbonyl) disulfide · 870532-86-8 · RefChem:1079974 · DTXCID50421504 · bis(dodecylsulfanyl thiocarbonyl)disulfide · MFCD16621489 · Thioperoxydicarbonic acid ([(HS)C(S)]2S2), didodecyl ester · dodecylsulfanyl-(dodecylsulfanylcarbothioyldisulfanyl)methanethione · SCHEMBL2771539 · UUNRYKCXJSDLRD-UHFFFAOYSA-N · C26H50S6 · bis-(dodecylsulfanylthiocarbonyl)disulfide · SY464644 · CS-0133353 · NS00113639

数据来源

📊 PubChem CID 11692515 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

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📜 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/11692515
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)

ENGRAVEDNORMAL

Bis(dodecylsulfanylthiocarbonyl) disulfide (CAS 870532-86-8), C26H50S6 - 3D ball-and-stick molecular model, engraved element symbols (C H S), MolGod STL preview

MG-STL-870532-86-8-ENGRAVED · 937,952 △ · 45 MB · SHA-256 09e5b6104f5f7ecb

下载 3D 模型 · ENGRAVED · C H S

Bis(dodecylsulfanylthiocarbonyl) disulfide (CAS 870532-86-8), C26H50S6 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-870532-86-8-NORMAL · 34,208 △ · 2 MB · SHA-256 6b89f047c5b6cac5

下载 3D 模型

模型: Bis(dodecylsulfanylthiocarbonyl) disulfide · 870532-86-8
InChIKey: UUNRYKCXJSDLRD-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 — Bis(dodecylsulfanylthiocarbonyl) disulfide (CAS 870532-86-8)
许可与来源记录: Bis(dodecylsulfanylthiocarbonyl) disulfide (CAS 870532-86-8) →
MolGod 分子记录: Bis(dodecylsulfanylthiocarbonyl) disulfide →
源数据: PubChem CID 11692515 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 6b89f047c5b6cac5fc29ab22b71a28a481598b60039b58d28ccd7cf12eaf40a8
MD5 (STL): 03cdc2a695d00e5c2ed0cde06b166f71
模型标识符: MG-STL-870532-86-8
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: 尚未发布

📄 下载 3D 模型 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H S · (45 MB)

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。