diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate

• ChemBase ID: 126898
• Molecular Formular: C8H19O3PS2
• Molecular Mass: 258.338421
• Monoisotopic Mass: 258.0513231
• SMILES: O=P(OCC)(SCCSCC)OCC
• Canonical SMILES: CCSCCSP(=O)(OCC)OCC
• InChI: InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
• InChIKey: GRPRVIYRYGLIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: demeton
• Synonyms: Demeton thiol; Izosystox; Demeton; O,O-Diethyl S-[2-(Ethylthio)ethyl]phosphorothioate; Thioldemeton; Demetonthiol; Systox-thiol; Isosystox; Demeton-S

Database IDs

• CAS Number: 126-75-0
• PubChem SID: 162221224
• PubChem CID: 24723
• Chemspider ID: 23115
• Wikipedia Title: Demeton

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.139036
• LogD (pH = 7.4): 2.139036
• Log P: 2.139036
• Molar Refractivity: 66.129 cm^3
• Polarizability: 26.355322 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Propylene Glycol; Toluene
• Apperance: Oily Liquid
• Boiling Point: 134°C
• Flash Point: 147.6 °C
• Density: 1.146 g/cm^3

DETAILS

Toronto Research Chemicals - D231360

Colinesterase inhibitor. Insecticide.

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)