3-Methanethiosulfonyl-N,N-dimethylpropionamide , CAS No.359436-82-1

CAS: 359436-82-1 Cat. No.: M994918 Peso molecular: 211.3 PubChem CID: 4196616

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C(=O)CCSS(=O)(=O)C
• IUPAC Name: N,N-dimethyl-3-methylsulfonylsulfanylpropanamide
• InChIKey: FHYPBDHTWMABHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H13NO3S2/c1-7(2)6(8)4-5-11-12(3,9)10/h4-5H2,1-3H3
• Isómeros SMILES: CN(C)C(=O)CCSS(=O)(=O)C
• PubChem CID: 4196616
• Peso molecular: 211.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Sulfonyls

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Sulfonyls
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonyls
• Alternative Parents: Tertiary carboxylic acid amides Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary carboxylic acid amide - Sulfonyl - Carboxamide group - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H).
• 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

Propiedades químicas y físicas

• Peso molecular: 211.300 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.034 Da
• Monoisotopic Mass: 211.034 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 12
• 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