5-Bromo-1，3-Thiazolane-2，4-Dione - ≥95% , CAS No.125518-48-1

CAS: 125518-48-1 Cat. No.: B708708 Molecular Weight: 196.02 PubChem CID: 3493749

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(C(=O)NC(=O)S1)Br
• IUPAC Name: 5-bromo-1,3-thiazolidine-2,4-dione
• InChIKey: KRBBGMOONSUDGO-UHFFFAOYSA-N
• INCHI: 1S/C3H2BrNO2S/c4-1-2(6)5-3(7)8-1/h1H,(H,5,6,7)
• Isomeric SMILES: C1(C(=O)NC(=O)S1)Br
• PubChem CID: 3493749
• Molecular Weight: 196.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Dicarboximides Thiocarbamic acid derivatives Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinedione - Dicarboximide - Thiocarbamic acid derivative - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
• 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: 196.020 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 194.899 Da
• Monoisotopic Mass: 194.899 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 148.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1