2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide - ≥97% , CAS No.119639-24-6

CAS: 119639-24-6 Cat. No.: T586552 Molecular Weight: 189.23 EC Number: 855-511-9 PubChem CID: 11116816

GRADE & PURITY ≥97%

Synonyms

2-tert-butylisothiazol-3(2H)-one 1,1-dioxide | 2-tert-Butyl-2,3-dihydro-1lambda6,2-thiazole-1,1,3-trione | 2-(tert-Butyl)isothiazol-3(2H)-one 1,1-dioxide | BS-50702 | ACMFJQJWCFZWEU-UHFFFAOYSA-N | 2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one | F76270 | EN300-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-tert-butylisothiazol-3(2H)-one 1, 1-dioxide | 2-tert-Butyl-2, 3-dihydro-1lambda6, 2-thiazole-1, 1, 3-trione | 2-(tert-Butyl)isothiazol-3(2H)-one 1, 1-dioxide | BS-50702 | ACMFJQJWCFZWEU-UHFFFAOYSA-N | 2-tert-butyl-1, 1-dioxo-1, 2-thiazol-3-one | F76270 | EN300-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C(=O)C=CS1(=O)=O
• IUPAC Name: 2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
• InChIKey: ACMFJQJWCFZWEU-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO3S/c1-7(2,3)8-6(9)4-5-12(8,10)11/h4-5H,1-3H3
• Isomeric SMILES: CC(C)(C)N1C(=O)C=CS1(=O)=O
• PubChem CID: 11116816
• Molecular Weight: 189.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Thiazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Thiazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolines
• Alternative Parents: Organosulfonic acids and derivatives Acrylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Acrylic acid or derivatives - Ortho-thiazoline - 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 thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, 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: 189.230 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 189.046 Da
• Monoisotopic Mass: 189.046 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 329.000
• 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