Ethyl methylaminodithiocarbamate , CAS No.52664-26-3

CAS: 52664-26-3 Cat. No.: E1236836 Formule: C₄H₉NS₂ Poids moléculaire: 135.3

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Specifications

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Expédié en

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Noms et identifiants

• Sourires canoniques: CCSC(=S)NC
• IUPAC Name: ethyl N-methylcarbamodithioate
• InChIKey: MNKSXVVWOZQGLR-UHFFFAOYSA-N
• INCHI: 1S/C4H9NS2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
• Poids moléculaire: 135.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Dithiocarbamic acids and derivatives
      • Subclass Dithiocarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Dithiocarbamic acids and derivatives
• Subclass: Dithiocarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithiocarbamic acid esters
• Alternative Parents: Sulfenyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dithiocarbamic acid ester - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 = H or organyl group, R3 = organyl.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 135.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 135.018 Da
• Monoisotopic Mass: 135.018 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 62.700
• 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