Athidathion - ≥98% , CAS No.19691-80-6

CAS: 19691-80-6 Cat. No.: A694966 Formula: C₈H₁₅N₂O₄PS₃ Molecular Weight: 330.4 EC Number: 806-013-5 PubChem CID: 88197

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: CCOP(=S)(OCC)SCN1C(=O)SC(=N1)OC
• IUPAC Name: 3-(diethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
• InChIKey: QAOFKYGUSMPWNY-UHFFFAOYSA-N
• INCHI: 1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3
• Isomeric SMILES: CCOP(=S)(OCC)SCN1C(=O)SC(=N1)OC
• PubChem CID: 88197
• Molecular Weight: 330.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,4-thiadiazol-3-yl-organothiophosphates
• Alternative Parents: Alkyl aryl ethers Dithiophosphate S-esters Dithiophosphate O-esters Heteroaromatic compounds Sulfenyl compounds Organothiophosphorus compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3,4-thiadiazol-3-yl-organothiophosphate - Alkyl aryl ether - Dithiophosphate s-ester - Dithiophosphate o-ester - Heteroaromatic compound - Organic dithiophosphate - Azacycle - Sulfenyl compound - Organothiophosphorus compound - Ether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,4-thiadiazol-3-yl-organothiophosphates. These are aromatic heterocyclic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with an organothiophosphate 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: 330.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 329.993 Da
• Monoisotopic Mass: 329.993 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 369.000
• 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