6-Bromo-2-(methylthio)benzothiazole - ≥98% , CAS No.474966-97-7

CAS: 474966-97-7 Cat. No.: B184671 Molecular Weight: 260.2

GRADE & PURITY ≥98%

Synonyms

HTHXCBXPHYBLOQ-UHFFFAOYSA-N | EN300-7379799 | SCHEMBL1622148 | W17077 | ZTA96697 | 6-Bromo-2-(methylsulfanyl)-1,3-benzothiazole | AKOS005264332 | MFCD15143559 | 6-Bromo-2-(methylthio)benzo[d]thiazole | 6-Bromo-2-(methylthio)benzothiazole | BS-16829 | DTXS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HTHXCBXPHYBLOQ-UHFFFAOYSA-N | EN300-7379799 | SCHEMBL1622148 | W17077 | ZTA96697 | 6-Bromo-2-(methylsulfanyl)-1, 3-benzothiazole | AKOS005264332 | MFCD15143559 | 6-Bromo-2-(methylthio)benzo[d]thiazole | 6-Bromo-2-(methylthio)benzothiazole | BS-16829 | DTXS

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CSC1=NC2=C(S1)C=C(C=C2)Br
• IUPAC Name: 6-bromo-2-methylsulfanyl-1,3-benzothiazole
• InChIKey: HTHXCBXPHYBLOQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNS2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3
• Isomeric SMILES: CSC1=NC2=C(S1)C=C(C=C2)Br
• Molecular Weight: 260.2
• Reaxy-Rn: 131405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131405&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 Aryl bromides Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiazole - Azole - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: Not available

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

Chemical and Physical Properties

• Molecular Weight: 260.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 258.913 Da
• Monoisotopic Mass: 258.913 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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