O,O,S-trimethyl dithiophosphate - ≥95% , CAS No.2953-29-9

CAS: 2953-29-9 Cat. No.: O1060392 Molecular Weight: 172.200 EC Number: 608-373-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COP(=S)(OC)SC
• IUPAC Name: dimethoxy-methylsulfanyl-sulfanylidene-lambda5-phosphane
• InChIKey: ILDHFYGNYDICFB-UHFFFAOYSA-N
• INCHI: 1S/C3H9O2PS2/c1-4-6(7,5-2)8-3/h1-3H3
• Molecular Weight: 172.200

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 Sulfenyl compounds Organothiophosphorus compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dithiophosphate o-ester - Dithiophosphate s-ester - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 172.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 171.978 Da
• Monoisotopic Mass: 171.978 Da
• Topological Polar Surface Area: 75.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 97.500
• 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