1-Methanesulfonyl-2-imidazolidinone - ≥98% , CAS No.41730-79-4

CAS: 41730-79-4 Cat. No.: M158530 Molecular Weight: 164.18 EC Number: 255-523-9

GRADE & PURITY ≥98%

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N1CCNC1=O
• IUPAC Name: 1-methylsulfonylimidazolidin-2-one
• InChIKey: WTCUHYRXLIHSLY-UHFFFAOYSA-N
• INCHI: 1S/C4H8N2O3S/c1-10(8,9)6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)
• Isomeric SMILES: CS(=O)(=O)N1CCNC1=O
• Molecular Weight: 164.18
• Reaxy-Rn: 744608
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=744608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Sulfonylureas

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Sulfonylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylureas
• Alternative Parents: Imidazolidinones Sulfonyls Organosulfonic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfonylurea - Imidazolidinone - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazolidine - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonylureas. These are organic compounds containing a sulfonyl group with the structure R-S(=O)2-R', where R' is an urea.
• 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

• Melt Point(°C): 193 °C
• Molecular Weight: 164.190 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.026 Da
• Monoisotopic Mass: 164.026 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 240.000
• 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