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

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

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3D model 2-Methyl-4,6-bis[(octylthio)methyl]phenol, CAS 110553-27-0, molecular formula C25H44OS2, molar mass 424.8 g/mol

Model views

  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) – 2D structure, MolGod Viewer
    2D structure

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

2-Methyl-4,6-bis[(octylthio)methyl]phenol is a chemical compound registered under number CAS 110553-27-0, with the molecular formula C25H44OS2, and a molar mass of 424.8 g/mol.

The molecule contains 72 atoms connected by 72 chemical bonds. The full systematic IUPAC name of this compound is 2-methyl-4,6-bis(octylsulfanylmethyl)phenol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 9.7 (positive value, a lipophilic compound), polar surface area PSA = 70.8 Ų, 1 donors and 3 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
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 ↗
Scientific literature

Related literature

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

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📈 Publication timeline (number of articles: 2)

2004: number of articles 120042012: number of articles 12012

Bar height = number of articles in a given year. Hover over a bar to see details.

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

Synonyms
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
Data sources
Related molecules
📜 License & provenancePREDICTED 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 previewDownload image

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

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Model
2-Methyl-4,6-bis[(octylthio)methyl]phenol · 110553-27-0
InChIKey
GAODDBNJCKQQDY-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0)
License & provenance record
2-Methyl-4,6-bis[(octylthio)methyl]phenol (CAS 110553-27-0) →
MolGod molecule record
2-Methyl-4,6-bis[(octylthio)methyl]phenol →
Source data
PubChem CID 113646 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
fea63d5abd9bf522dd8b5bd5ec3172f630d1090e60d6a57478811a613975d2b0
MD5 (STL)
5d6f8018c4841be05bbec2859af05ef5
Model identifier
MG-STL-110553-27-0
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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