Ethoate-methyl , CAS No.116-01-8

CAS: 116-01-8 Cat. No.: E983451 분자식: C₆H₁₄NO₃PS₂ 분자량: 243.300 EC 번호: 204-121-1

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Specifications

보관 조건

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이름과 식별자

• 정식 스마일: CCNC(=O)CSP(=S)(OC)OC
• IUPAC Name: 2-dimethoxyphosphinothioylsulfanyl-N-ethylacetamide
• InChIKey: DICRHEJCQXFJBY-UHFFFAOYSA-N
• INCHI: 1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)
• 분자량: 243.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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 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 - Sulfenyl compound - Organothiophosphorus compound - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 243.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 243.015 Da
• Monoisotopic Mass: 243.015 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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