3-Methyloxathiazolidine 2,2-dioxide , CAS No.1201897-41-7

CAS: 1201897-41-7 Cat. No.: M166405 Molecular Weight: 137.16

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCOS1(=O)=O
• IUPAC Name: 3-methyloxathiazolidine 2,2-dioxide
• InChIKey: OCZXFIROFFBMQI-UHFFFAOYSA-N
• INCHI: 1S/C3H7NO3S/c1-4-2-3-7-8(4,5)6/h2-3H2,1H3
• Isomeric SMILES: CN1CCOS1(=O)=O
• Molecular Weight: 137.16
• Reaxy-Rn: 27129754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27129754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids and derivatives
• Alternative Parents: Oxathiazolidines Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,2,3-oxathiazolidine - Organic sulfuric acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
• 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: 137.160 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 137.015 Da
• Monoisotopic Mass: 137.015 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 167.000
• 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