5-Phenyl-1lambda6,2-thiazolidine-1,1-dione - ≥98% , CAS No.1537863-73-2

CAS: 1537863-73-2 Cat. No.: P1283199 Molecular Weight: 197.26 EC Number: 869-855-2 PubChem CID: 71303816

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNS(=O)(=O)C1C2=CC=CC=C2
• IUPAC Name: 5-phenyl-1,2-thiazolidine 1,1-dioxide
• InChIKey: DXKMEVHNIYSRKM-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2S/c11-13(12)9(6-7-10-13)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• Isomeric SMILES: C1CNS(=O)(=O)C1C2=CC=CC=C2
• PubChem CID: 71303816
• Molecular Weight: 197.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones
            • Level7 Gamma sultams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones - Thiazolidinediones
• Direct Parent: Gamma sultams
• Alternative Parents: Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma-sultam - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma sultams. These are organic compounds containing a gamma-sultam moiety, a five-member cyclic sulfonamide, containing the NS bond, and three carbon atoms.
• 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: 197.260 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 197.051 Da
• Monoisotopic Mass: 197.051 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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