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

• ChemBase ID: 126897
• Molecular Formular: C6H15O3PS2
• Molecular Mass: 230.285261
• Monoisotopic Mass: 230.02002297
• SMILES: O=P(OC)(SCCSCC)OC
• Canonical SMILES: CCSCCSP(=O)(OC)OC
• InChI: InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
• InChIKey: WEBQKRLKWNIYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: demeton-S-methyl
• Synonyms: 1-(Dimethoxyphosphorylthio)-2-(ethylthio)ethane; S-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorothioate; Demeton-S-methyl; Methyldemetone; Demeton-S-methyl solution; Phosphorothioic Acid S-[2-(Ethylthio)ethyl] O,O-Dimethyl Ester; Metaisoseptox; Metaisosystox; Metasystox 55; Metasystox I; Metasystox J; Methyl Demeton Thioester; Methyl Isosystox; Methylthionodemeton; Thiometon Oxon; Demeton-S-methyl; S-(2-Ethylthioethyl) O,O-dimethyl phosphorothioate; Metasystox I; S-[2-(乙硫基)乙基] O,O-二甲基硫代磷酸酯; 甲基内吸磷; 内吸磷-S-甲基 溶液; S-(2-乙硫基乙基) O,O-二甲基硫代磷酸酯; 内吸磷-S-甲基; 磺吸磷; 甲基内吸磷 I

Database IDs

• CAS Number: 919-86-8
• EC Number: 213-052-6
• MDL Number: MFCD00055464
• Beilstein Number: 1707311
• PubChem SID: 162221223; 24899120
• PubChem CID: 13526
• CHEBI ID: 38624
• Chemspider ID: 12938
• KEGG ID: C18655
• Wikipedia Title: Demeton-S-methyl

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.42542
• LogD (pH = 7.4): 1.42542
• Log P: 1.42542
• Molar Refractivity: 56.6318 cm^3
• Polarizability: 22.695358 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.33 g/100 ml (20 °C) in water
• Boiling Point: 118°C
• Flash Point: 2 °C; 35.6 °F
• Density: 1.2 g/cm^3

Safety Information

• RTECS: TG1750000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1648; 2810
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 24/25-51/53; R24/25 R51/53
• Safety Statements: 16-26-36/37; 28-36/37-45-61; S1/2 S28 S36/37 S45 S61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332-H319; H301 + H311-H411
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C6H15O3PS2

DETAILS

Sigma Aldrich - 34234

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D231370

Colinesterase inhibitor. Used as insecticide.

REFERENCES

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)