4-Methyl-2-mercaptobenzothiazole

CAS 2268-77-1  ·  C8H7NS2  ·  MW 181.3 g/mol

Full record: 4-Methyl-2-mercaptobenzothiazole — Safety Data Sheet →

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3D model 4-Methyl-2-mercaptobenzothiazole, CAS 2268-77-1, molecular formula C8H7NS2, molar mass 181.3 g/mol

Model views

  • 4-Methyl-2-mercaptobenzothiazole molecule chemical structure – ball-and-stick 3D model, molecular formula C8H7NS2: 18 atoms (8 carbon, 7 hydrogen, 1 nitrogen, 2 sulfur) joined by single and double bonds, with an aromatic ring, MolGod Viewer
    ball-and-stick 3D model
  • 4-Methyl-2-mercaptobenzothiazole molecule chemical structure – skeletal 3D model, molecular formula C8H7NS2: 18 atoms (8 carbon, 7 hydrogen, 1 nitrogen, 2 sulfur) joined by single and double bonds, with an aromatic ring, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 4-Methyl-2-mercaptobenzothiazole molecule chemical structure – 2D structure, molecular formula C8H7NS2: 18 atoms (8 carbon, 7 hydrogen, 1 nitrogen, 2 sulfur) joined by single and double bonds, with an aromatic ring, MolGod Viewer
    2D structure

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About 4-Methyl-2-mercaptobenzothiazole

4-Methyl-2-mercaptobenzothiazole is a chemical compound registered under number CAS 2268-77-1, with the molecular formula C8H7NS2, and a molar mass of 181.3 g/mol.

The molecule contains 18 atoms connected by 19 chemical bonds. The full systematic IUPAC name of this compound is 4-methyl-3H-1,3-benzothiazole-2-thione. 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 = 2.6 (positive value, a lipophilic compound), polar surface area PSA = 69.4 Ų, 1 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 formulaC8H7NS2
Molar mass181.3 g/mol
IUPAC4-methyl-3H-1,3-benzothiazole-2-thione
SMILESCC1=C2C(=CC=C1)SC(=S)N2
InChIKeyJACGKHGTBZGVMW-UHFFFAOYSA-N
logP (XLogP3)2.6
PSA69.4 Ų
HBD / HBA1 / 2
PubChem CIDCID 5138501 ↗
Scientific literature

Brak articles naukowych dla CAS 2268-77-1 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
2268-77-1 · 4-METHYL-2-MERCAPTOBENZOTHIAZOLE · RefChem:1071088 · DTXCID30359533 · 4-Methylbenzo[d]thiazole-2(3H)-thione · 4-methyl-3H-1,3-benzothiazole-2-thione · 4-METHYL-1,3-BENZOTHIAZOLE-2-THIOL · 4-Methylbenzothiazole-2-thiol · MFCD22003305 · MLS003373823 · 2(3H)-Benzothiazolethione, 4-methyl- · 2-mercapto-4-methylbenzothiazole · NSC503426 · SCHEMBL546270 · 4-Methyl-2-mercaptobenzothiazol
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
4-Methyl-2-mercaptobenzothiazole · 2268-77-1
InChIKey
JACGKHGTBZGVMW-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 4-Methyl-2-mercaptobenzothiazole (CAS 2268-77-1)
License & provenance record
4-Methyl-2-mercaptobenzothiazole (CAS 2268-77-1) →
MolGod molecule record
4-Methyl-2-mercaptobenzothiazole →
Source data
PubChem CID 5138501 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
77a0b127e916f73795741cc1ab7fecf708eba119d33ad2c3b971010557e78a8e
MD5 (STL)
ba832f14038531fb5515a1a7675835c1
MolGod Identification Number
MG_322-345-429-73
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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