Hexylthiofos , CAS No.41495-67-4

CAS: 41495-67-4 Cat. No.: H1236922 Molecular Weight: 252.31 EC Number: 255-409-9

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOP(=O)(OC1CCCCC1)SCC
• IUPAC Name: [ethoxy(ethylsulfanyl)phosphoryl]oxycyclohexane
• InChIKey: ZJOCMGQZWCTWNX-UHFFFAOYSA-N
• INCHI: 1S/C10H21O3PS/c1-3-12-14(11,15-4-2)13-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
• Molecular Weight: 252.31

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 Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic homomonocyclic 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: 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: 252.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 252.095 Da
• Monoisotopic Mass: 252.095 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1