Cyanthoate , CAS No.3734-95-0

CAS: 3734-95-0 Cat. No.: C1010937 EC Number: 223-099-4 PubChem CID: 77322

Storage

Room temperature

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
• IUPAC Name: N-(2-cyanopropan-2-yl)-2-diethoxyphosphorylsulfanylacetamide
• InChIKey: TWDJIKFUVRYBJF-UHFFFAOYSA-N
• INCHI: 1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)
• Isomeric SMILES: CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
• Alternate CAS: 3734-95-0
• PubChem CID: 77322

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organophosphorus compounds
    • Class Organothiophosphorus compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Class: Organothiophosphorus compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organothiophosphorus compounds
• Alternative Parents: Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboximidic acid - Carboximidic acid derivative - Carbonitrile - Nitrile - Organothiophosphorus compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
• 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: 294.310 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 294.08 Da
• Monoisotopic Mass: 294.08 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 367.000
• 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