Amidithion , CAS No.919-76-6

CAS: 919-76-6 Cat. No.: A1015116 PubChem CID: 13525

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COCCNC(=O)CSP(=S)(OC)OC
• IUPAC Name: 2-dimethoxyphosphinothioylsulfanyl-N-(2-methoxyethyl)acetamide
• InChIKey: GDTZUQIYUMGJRT-UHFFFAOYSA-N
• INCHI: 1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)
• Isomeric SMILES: COCCNC(=O)CSP(=S)(OC)OC
• Alternate CAS: 919-76-6
• PubChem CID: 13525
• MeSH Entry Terms: amidithion

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic dithiophosphoric acids and derivatives
      • Subclass Dithiophosphate O-esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic dithiophosphoric acids and derivatives
• Subclass: Dithiophosphate O-esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithiophosphate O-esters
• Alternative Parents: Dithiophosphate S-esters Secondary carboxylic acid amides Sulfenyl compounds Organothiophosphorus compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dithiophosphate s-ester - Dithiophosphate o-ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Organothiophosphorus compound - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).
• External Descriptors: Organophosphorus insecticides

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: 273.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 273.026 Da
• Monoisotopic Mass: 273.026 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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