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

CAS: 615-22-5 Cat. No.: M133522 Summenformel: C₈H₇NS₂ Molekulargewicht: 181.27 Beilstein Registry Number: 27(2)71 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

504752232

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752232

Kanonisches Lächeln

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

Isomere SMILES

CSC1=NC2=CC=CC=C2S1

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Siedepunkt (°C): 177 °C/22 mmHg
• Schmelzpunkt (°C): 46 °C
• Molekulargewicht: 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