3-Isothiazolidinone, 1,1-dioxide - ≥95% , CAS No.15441-09-5

CAS: 15441-09-5 Cat. No.: I998326 Molecular Weight: 135.140 EC Number: 852-881-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)NC1=O
• IUPAC Name: 1,1-dioxo-1,2-thiazolidin-3-one
• InChIKey: ASJJYLPJOJGZAW-UHFFFAOYSA-N
• INCHI: 1S/C3H5NO3S/c5-3-1-2-8(6,7)4-3/h1-2H2,(H,4,5)
• Molecular Weight: 135.140

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: Organosulfonic acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma-sultam - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic 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: 135.140 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 134.999 Da
• Monoisotopic Mass: 134.999 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 199.000
• 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