ethyl (ethylsulfanyl)(methyl)phosphinate

• ChemBase ID: 167352
• Molecular Formular: C5H13O2PS
• Molecular Mass: 168.194281
• Monoisotopic Mass: 168.03738729
• SMILES: O(P(=O)(SCC)C)CC
• Canonical SMILES: CCOP(=O)(SCC)C
• InChI: InChI=1S/C5H13O2PS/c1-4-7-8(3,6)9-5-2/h4-5H2,1-3H3
• InChIKey: AIMOGGQLCCAPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (ethylsulfanyl)(methyl)phosphinate
• IUPAC Traditional name: ethyl ethylsulfanyl(methyl)phosphinate
• Synonyms: Methylphosphonothioic acid O,S-diethyl ester; O,S-Diethyl methylphosphonothioate; P-Methylphosphonothioic Acid O,S-Diethyl Ester; Ethoxy(ethylthio)(methyl)phosphine Oxide; LG 61; O,S-Diethyl Methylthiophosphonate; O-Ethyl S-Ethyl Methylphosphonothioate; O,S-Diethyl Methylphosphonothioate; 甲基硫代磷酸 O,S-二乙酯

Database IDs

• CAS Number: 2511-10-6
• MDL Number: MFCD01705977
• PubChem SID: 162261485
• PubChem CID: 520177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0418974
• LogD (pH = 7.4): 1.0418974
• Log P: 1.0418974
• Molar Refractivity: 42.1387 cm^3
• Polarizability: 17.055107 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 95-97°C/10mm
• Density: 1.094
• Refractive Index: 1.4740

Safety Information

• RTECS: TB1085000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: UN3278
• Hazard Class: 6.1
• Packing Group: I
• Risk Statements: 26/27/28
• Safety Statements: 27/28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D444460

An inhibitor of cholinesterase.

REFERENCES

• Berman, H., et al.: J. Biol. Chem., 264, 3951 (1989)
• Millard, C., et al.: Biochemistry, 37, 237 (1989)
• Koellner, G., et al.: J. Mol. Biol., 296, 713 (1989)