2-(Methylthio)benzothiazole - ≥98%(GC) , CAS No.615-22-5

CAS: 615-22-5 Cat. No.: M133522 Molecular Weight: 181.27 Beilstein Registry Number: 27(2)71 EC Number: 210-417-1

GRADE & PURITY ≥98%(GC)

Synonyms

InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H | 2-methylmercaptobenzthiazole | A833277 | EN300-111974 | AKOS002235202 | NCGC00246570-01 | W-105142 | 2748L341KY | HMS2267P24 | SMR000112274 | Benzothiazole, (methylthio)- | 2-(Methylmercapto)benzothi

Storage

Room temperature

Shipped In

Normal

Overview

2-(Methylthio)benzothiazole is the degradation product of 2-(thiocyanomethylthio)benzothiazole, a biocide used in the leather, pulp, paper and water-treatment industries.
2-(Methylthio)benzothiazole was used in trace determination of polar 1H-benzotriazoles and benzothiazoles in drinking and surface water by liquid chromatography-electrospray mass spectrometry.

Specifications

Synonyms

InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H, 1H | 2-methylmercaptobenzthiazole | A833277 | EN300-111974 | AKOS002235202 | NCGC00246570-01 | W-105142 | 2748L341KY | HMS2267P24 | SMR000112274 | Benzothiazole, (methylthio)- | 2-(Methylmercapto)benzothi

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752232
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752232
• Canonical Smiles: CSC1=NC2=CC=CC=C2S1
• IUPAC Name: 2-methylsulfanyl-1,3-benzothiazole
• InChIKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N
• INCHI: 1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
• Isomeric SMILES: CSC1=NC2=CC=CC=C2S1
• WGK Germany: 3
• Molecular Weight: 181.27
• Beilstein: 27(2)71
• Reaxy-Rn: 122357
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=122357&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Alkylarylthioethers Benzenoids Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: benzothiazoles - methyl sulfide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 177 °C/22 mmHg
• Melt Point(°C): 46 °C
• Molecular Weight: 181.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.002 Da
• Monoisotopic Mass: 181.002 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaoxiao Chen, Qianyi Huang, Rui Hou, Shan Liu, Hengxiang Li, Tiantian Chen, Xiangrong Xu.  (2025)  Benzotriazole (BT) and benzothiazole (BTH) derivatives as emerging marine pollutants in the Pearl River Estuary: Spatiotemporal distribution, environmental fates, and ecological risks.  ENVIRONMENTAL POLLUTION,      [PMID:40675245] [10.1016/j.envpol.2025.126840]

2. Wei Wang, Jing Zhang, Gefei Huang, Iweta Pryjomska-Ray, Dietrich A. Volmer, Zongwei Cai.  (2025)  Tire-additive chemicals and their derivatives in urban road dust: Spatial distributions, exposures, and associations with tire and road wear particles.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40024120] [10.1016/j.jhazmat.2025.137749]