6-Bromobenzo[d]thiazole-2(3h)-thione - ≥95% , CAS No.51618-30-5

CAS: 51618-30-5 Cat. No.: B184902 Peso molecular: 246.2

GRADE & PURITY ≥95%

Synonyms

6-Bromo-2-mercaptobenzothiazole | MFCD09880848 | DTXSID80462349 | F14978 | 6-bromanyl-3H-1,3-benzothiazole-2-thione | 6-Bromobenzo[d]thiazole-2(3H)-thione | SCHEMBL1849649 | KNFZKHAWHVYFFI-UHFFFAOYSA-N | AKOS016004915 | AKOS015835943 | 6-bromobenzo[d]thia

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-Bromo-2-mercaptobenzothiazole | MFCD09880848 | DTXSID80462349 | F14978 | 6-bromanyl-3H-1, 3-benzothiazole-2-thione | 6-Bromobenzo[d]thiazole-2(3H)-thione | SCHEMBL1849649 | KNFZKHAWHVYFFI-UHFFFAOYSA-N | AKOS016004915 | AKOS015835943 | 6-bromobenzo[d]thia

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504766297
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766297
• Sonrisas canónicas: C1=CC2=C(C=C1Br)SC(=S)N2
• IUPAC Name: 6-bromo-3H-1,3-benzothiazole-2-thione
• InChIKey: KNFZKHAWHVYFFI-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• Isómeros SMILES: C1=CC2=C(C=C1Br)SC(=S)N2
• Peso molecular: 246.2
• Reaxy-Rn: 135533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Aryl bromides Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 246.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 244.897 Da
• Monoisotopic Mass: 244.897 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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