diethyl {[diethoxy(sulfanylidene)-λ5-phosphanyl]oxy}(sulfanylidene)phosphonite

• ChemBase ID: 130286
• Molecular Formular: C8H20O5P2S2
• Molecular Mass: 322.318922
• Monoisotopic Mass: 322.022739
• SMILES: CCOP(=S)(OCC)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OP(=S)(OCC)OCC)OCC
• InChI: InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3
• InChIKey: XIUROWKZWPIAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[diethoxy(sulfanylidene)-λ^5-phosphanyl]oxy}(sulfanylidene)phosphonite; diethoxy(sulfanylidene)-λ^5-phosphanyl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl [diethoxy(sulfanylidene)-λ^5-phosphanyl]oxy(sulfanylidene)phosphonite; diethoxy(sulfanylidene)-λ^5-phosphanyl ethyl ethoxy(sulfanylidene)phosphonite; dithione
• Synonyms: Thiodiphosphoric Acid ([(HO)2P(S)]2O) OP,OP,OP',OP'-Tetraethyl Ester; Thiodiphosphoric acid ([(HO)2P(S)]2O) Tetraethyl Ester; ASP 47; Bladafum; Dithiofos; Dithion; Dithione; Dithiophos; E 393; Sulfotepp; Ethyl Thiopyrophosphate ([(EtO)2PS]2O); Fulex; NSC 66403; O,O,O,O-Tetraethyl Dithiopyrophosphate; O,O,O',O'-Tetraethyl Dithiopyrophosphate; Plantfume 103; TEDTP; Thiotepp; Sulfotep; Dithiophop; Dithiop; Bladafup; Dithiofop; Dithionp; Dithiotep; Pirofop; TEDP; Sulfotep; O,O,O′,O′-Tetraethyl dithiopyrophosphate; Sulfotep; 二硫代焦磷酸 O,O,O′,O′-四乙酯; 治螟磷

Database IDs

• CAS Number: 3689-24-5
• EC Number: 222-995-2
• MDL Number: MFCD00026764
• Beilstein Number: 1714019
• PubChem SID: 162224565; 24869213; 24899135
• PubChem CID: 19395
• Unique Ingredient Identifier: V41BK2EE8X
• Wikipedia Title: Sulfotep

CALCULATED PROPERTIES

• Polarizability: 32.35956 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2769115
• LogD (pH = 7.4): 3.2769115
• Log P: 3.2769115
• Molar Refractivity: 78.4302 cm^3

PROPERTIES

Physical Property

• Solubility: 30 mg/l in water
• Apperance: liquid
• Melting Point: not available
• Boiling Point: 136-139°C @ 2 mm Hg
• Flash Point: -18 °C
• Auto Ignition Point: not available
• Density: 1.196 kg/cm3

Safety Information

• RTECS: XN4375000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50/53
• Safety Statements: 23-28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  1

  4

  0
• GHS Hazard statements: H300-H310-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C8H20O5P2S2

DETAILS

Sigma Aldrich - 45664

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

Toronto Research Chemicals - S689085

An organophosphate pesticide that is an inhibitor of acetylcholinesterase (AChE).

REFERENCES

• Yan, D. et al.: Zhong. Huan. Kex., 26, 364 (2006)
• Wood, S.J. et al.: Pest. Sci., 32, 485 (2006)