3-(Methylamino)tetrahydrothiophene 1，1-dioxide hydrochloride - ≥98% , CAS No.53287-53-9

CAS: 53287-53-9 Cat. No.: T700670 Molecular Weight: 185.67 EC Number: 825-839-7 PubChem CID: 2770817

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC1CCS(=O)(=O)C1.Cl
• IUPAC Name: N-methyl-1,1-dioxothiolan-3-amine;hydrochloride
• InChIKey: VCMVJUKSMDLDPE-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2S.ClH/c1-6-5-2-3-9(7,8)4-5;/h5-6H,2-4H2,1H3;1H
• Isomeric SMILES: CNC1CCS(=O)(=O)C1.Cl
• PubChem CID: 2770817
• Molecular Weight: 185.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Sulfones Dialkylamines Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiolane - Sulfone - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
• 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: 185.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 185.028 Da
• Monoisotopic Mass: 185.028 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 180.000
• 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: 2

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