4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid

CAS 870196-80-8  ·  C19H33NO2S3  ·  MW 403.7 g/mol

Loading molecule...
3D model 4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid, CAS 870196-80-8, molecular formula C19H33NO2S3, molar mass 403.7 g/mol
About 4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid

4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid is a chemical compound registered under number CAS 870196-80-8, with the molecular formula C19H33NO2S3, and a molar mass of 403.7 g/mol.

The molecule contains 58 atoms connected by 57 chemical bonds. The full systematic IUPAC name of this compound is 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid. 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 = 7.6 (positive value, a lipophilic compound), polar surface area PSA = 144 Ų, 1 donors and 6 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 formulaC19H33NO2S3
Molar mass403.7 g/mol
IUPAC4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N
InChIKeyRNTXYZIABJIFKQ-UHFFFAOYSA-N
logP (XLogP3)7.6
PSA144 Ų
HBD / HBA1 / 6
PubChem CIDCID 57354956 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H302 — Harmful if swallowed

Scientific literature

Brak articles naukowych dla CAS 870196-80-8 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid · RefChem:522227 · 687-390-1 · 870196-80-8 · 4-Cyano-4-(((dodecylthio)carbonothioyl)thio)pentanoic acid · 4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid · MFCD11040288 · 4-CYANO-4-{[(DODECYLSULFANYL)METHANETHIOYL]SULFANYL}-4-METHYLBUTANOIC ACID · SCHEMBL851743 · 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid · 4-CYANO-4-[[(DODECYLTHIO)CARBONOTHIOYL]THIO]PENTANOIC ACID · 4-Cyano-4-{[(dodecylsulfanyl)carbonothioyl]sulfanyl}pentanoic acid · Pentanoic acid, 4-cyano-4-[[(dodecylthio)thioxomethyl]thio]- · 4-Cyano-4-(dodecylthiocarbonothioylthio)pentanoic acid · C19H33NO2S3
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.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/57354956
  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)
4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid (CAS 870196-80-8), C19H33NO2S3 - 3D ball-and-stick molecular model, engraved element symbols (C H N O S), MolGod STL previewDownload image

MG-STL-870196-80-8-ENGRAVED · 671,414 △ · 32 MB · SHA-256 f3e5b73fcb4e6dc7

Download 3D model · ENGRAVED · C H N O S

4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid (CAS 870196-80-8), C19H33NO2S3 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-870196-80-8-NORMAL · 24,416 △ · 1 MB · SHA-256 6ea372b1ef7e824f

Download 3D model

Model
4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid · 870196-80-8
InChIKey
RNTXYZIABJIFKQ-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid (CAS 870196-80-8)
License & provenance record
4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid (CAS 870196-80-8) →
MolGod molecule record
4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid →
Source data
PubChem CID 57354956 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
6ea372b1ef7e824f1e0d8a8df986553c0773190d49e709344bf48adb8cdc909e
MD5 (STL)
9425770f28f2aadaefddd22f05248f8f
Model identifier
MG-STL-870196-80-8
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.

—