4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid

CAS 1137725-46-2  ·  C9H13NO2S3  ·  MW 263.4 g/mol

Full record: 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid — Safety Data Sheet →

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3D model 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid, CAS 1137725-46-2, molecular formula C9H13NO2S3, molar mass 263.4 g/mol

Model views

  • 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid (CAS 1137725-46-2) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid (CAS 1137725-46-2) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid (CAS 1137725-46-2) – 2D structure, MolGod Viewer
    2D structure

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About 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid

4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid is a chemical compound registered under number CAS 1137725-46-2, with the molecular formula C9H13NO2S3, and a molar mass of 263.4 g/mol.

The molecule contains 28 atoms connected by 27 chemical bonds. The full systematic IUPAC name of this compound is 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoic 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 = 2.4 (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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC9H13NO2S3
Molar mass263.4 g/mol
IUPAC4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoic acid
SMILESCCSC(=S)SC(C)(CCC(=O)O)C#N
InChIKeyKEWSCDNULKOKTG-UHFFFAOYSA-N
logP (XLogP3)2.4
PSA144 Ų
HBD / HBA1 / 6
PubChem CIDCID 58283676 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

Scientific literature

Brak articles naukowych dla CAS 1137725-46-2 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
1137725-46-2 · 4-Cyano-4-[(ethylsulfanylthiocarbonyl)sulfanyl]pentanoic acid · 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid · RefChem:522225 · 884-748-0 · 4-Cyano-4-(((ethylthio)carbonothioyl)thio)pentanoic acid · MFCD27978407 · 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoic acid · 4-Cyano-4-{[(ethylsulfanyl)carbonothioyl]sulfanyl}pentanoic acid · 4-Cyano-4-[[(ethylthio)carbonothioyl]thio]pentanoic Acid · C9H13NO2S3 · 4-CYANO-4-{[(ETHYLSULFANYL)METHANETHIOYL]SULFANYL}-4-METHYLBUTANOIC ACID · SCHEMBL1359768 · AKOS030529194 · AS-47128
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid · 1137725-46-2
InChIKey
KEWSCDNULKOKTG-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid (CAS 1137725-46-2)
License & provenance record
4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid (CAS 1137725-46-2) →
MolGod molecule record
4-Cyano-4-((ethylsulfanylthiocarbonyl)sulfanyl)pentanoic acid →
Source data
PubChem CID 58283676 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
fadf5c08fd6d0fb310a6c9b7599aaba8b7d6f1a57ab615646cc68ab359dc6355
MD5 (STL)
c14b658abad76c63d10dfaa6c85bd8b5
MolGod Identification Number
MG_382-643-269-10
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
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