3-Aminothietane 1,1-dioxide hcl - ≥98% , CAS No.1422344-24-8

CAS: 1422344-24-8 Cat. No.: A1345003 Molecular Weight: 157.61 EC Number: 829-419-4 PubChem CID: 71757721

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: C1C(CS1(=O)=O)N.Cl
• IUPAC Name: 1,1-dioxothietan-3-amine;hydrochloride
• InChIKey: MDGQGWRIPXLWQH-UHFFFAOYSA-N
• INCHI: 1S/C3H7NO2S.ClH/c4-3-1-7(5,6)2-3;/h3H,1-2,4H2;1H
• Isomeric SMILES: C1C(CS1(=O)=O)N.Cl
• Alternate CAS: 1422344-24-8
• PubChem CID: 71757721
• Molecular Weight: 157.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Thietanes Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfone - Thietane - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two 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: 157.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 156.996 Da
• Monoisotopic Mass: 156.996 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 142.000
• 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: 2

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