5-Chloro-2-methyl-4-isothiazolin-3-one

CAS 26172-55-4  ·  C4H4ClNOS  ·  MW 149.60 g/mol

Full record: 5-Chloro-2-methyl-4-isothiazolin-3-one — Safety Data Sheet →

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3D model 5-Chloro-2-methyl-4-isothiazolin-3-one, CAS 26172-55-4, molecular formula C4H4ClNOS, molar mass 149.60 g/mol

Model views

  • 5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4) – 2D structure, MolGod Viewer
    2D structure

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5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4), C4H4ClNOS - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O S), MolGod STL previewDownload image

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About 5-Chloro-2-methyl-4-isothiazolin-3-one

5-Chloro-2-methyl-4-isothiazolin-3-one is a chemical compound registered under number CAS 26172-55-4, with the molecular formula C4H4ClNOS, and a molar mass of 149.60 g/mol.

The molecule contains 12 atoms connected by 12 chemical bonds. The full systematic IUPAC name of this compound is 5-chloro-2-methyl-1,2-thiazol-3-one. 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 = 0.9 (positive value, a lipophilic compound), polar surface area PSA = 45.6 Ų, 0 donors and 2 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 formulaC4H4ClNOS
Molar mass149.60 g/mol
IUPAC5-chloro-2-methyl-1,2-thiazol-3-one
SMILESCN1C(=O)C=C(S1)Cl
InChIKeyDHNRXBZYEKSXIM-UHFFFAOYSA-N
logP (XLogP3)0.9
PSA45.6 Ų
HBD / HBA0 / 2
PubChem CIDCID 33344 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS07
GHS07
GHS09
GHS09

H314 — Causes severe skin burns and eye damage

H317 — May cause an allergic skin reaction

H400 — Very toxic to aquatic life

Scientific literature

Related literature

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

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

Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
5-Chloro-2-methyl-4-isothiazolin-3-one · 26172-55-4
InChIKey
DHNRXBZYEKSXIM-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4)
License & provenance record
5-Chloro-2-methyl-4-isothiazolin-3-one (CAS 26172-55-4) →
MolGod molecule record
5-Chloro-2-methyl-4-isothiazolin-3-one →
Source data
PubChem CID 33344 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
81f87f3ade3729af3f830bd8a43f98e3ce00f4073a1f00d9a0dc94812d97b6a0
MD5 (STL)
ca346e9c66a9de2f13ad26d5d4100aee
MolGod Identification Number
MG_832-555-668-62
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
Free printable molecule model
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