2-Mercaptobenzothiazole

CAS 149-30-4  ·  C7H5NS2  ·  MW 167.3 g/mol

Loading molecule...
3D model 2-Mercaptobenzothiazole, CAS 149-30-4, molecular formula C7H5NS2, molar mass 167.3 g/mol
About 2-Mercaptobenzothiazole

2-Mercaptobenzothiazole is a chemical compound registered under number CAS 149-30-4, with the molecular formula C7H5NS2, and a molar mass of 167.3 g/mol.

The molecule contains 15 atoms connected by 16 chemical bonds. The full systematic IUPAC name of this compound is 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 = 2.4 (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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC7H5NS2
Masa molowa167.3 g/mol
IUPAC3H-1,3-benzothiazole-2-thione
SMILESC1=CC=C2C(=C1)NC(=S)S2
InChIKeyYXIWHUQXZSMYRE-UHFFFAOYSA-N
logP (XLogP3)2.4
PSA69.4 Ų
HBD / HBA1 / 2
PubChem CIDCID 697993 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS09
GHS09

H317 — Może powodować reakcję alergiczną skóry

H400 — Działa bardzo toksycznie na organizmy wodne

H410 — Działa bardzo toksycznie na organizmy wodne, powodując długotrwałe skutki

Scientific literature

Related literature

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

Filtry:Eksport:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms
2-Mercaptobenzothiazole · 149-30-4 · 2-Benzothiazolethiol · Captax · 1,3-Benzothiazole-2-thiol · Benzothiazolethiol · MERCAPTOBENZOTHIAZOLE · 2(3H)-Benzothiazolethione · Dermacid · Kaptax · Mertax · Thiotax · Rotax · Accelerator M · Benzothiazole-2-thiol
Data sources
Related molecules
—
License & Provenance

MolGod 3D molecular model
2-Mercaptobenzothiazole — CAS 149-30-4

License: CC BY-SA 4.0 (source rights NIEUSTALONE — not yet granted for this model)

MolGod License & Provenance Record:
2-Mercaptobenzothiazole (CAS 149-30-4) — License & Provenance

Source:
2-Mercaptobenzothiazole (CAS 149-30-4) — MolGod molecule record

Source data: PubChem CID 697993

STL: Download 3D model (309 KB)

SHA-256: 7661feee6f7defdc86d4b036ed28b57e92e6aa4bac93fed5debc5b6c943fdaf9

Wikimedia Commons: not published yet

Source data: PubChem CID 697993

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