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Demeton-S Sulfoxide

CAT: 0572-TRC-D231390-10MGSize: 10 mgDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D231390-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2496-92-6
Synonyms
Phosphorothioic acid, O,O-diethyl S-[2-(ethylsulfinyl)ethyl] ester; Ethanethiol, 2-(ethylsulfinyl)-, S-ester with O,O-diethyl phosphorothioate (8CI); Demeton-S sulfoxide; Isosystox sulfoxide; O,O-Diethyl S-[2-(ethylsulfinyl)ethyl] phosphorothioate; Systox sulfoxide
Hazard Statement
Fatal if swallowed; UN number: UN3278; Packing Group: I
Purity
>95% (HPLC)
Smiles
CCOP(=O)(OCC)SCCS(=O)CC
Molecular Formula
C8 H19 O4 P S2
Molecular Weight
274.34
InChI
InChI=1S/C8H19O4PS2/c1-4-11-13(9,12-5-2)14-7-8-15(10)6-3/h4-8H2,1-3H3
Additionnal Information
IUPAC name: 1-diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
CAS Number2496-92-6
PubChem CID17240
IUPAC Name1-diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
Molecular FormulaC8H19O4PS2
Molecular Weight274.3
XLogP0
Topological Polar Surface Area97.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity225
SMILES
CCOP(=O)(OCC)SCCS(=O)CC
InChI
InChI=1S/C8H19O4PS2/c1-4-11-13(9,12-5-2)14-7-8-15(10)6-3/h4-8H2,1-3H3
InChIKey
RWRHZQVSYSDUSM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Diethoxyphosphorylsulfanyl-2-ethylsulfinylethane
CAS: 2496-92-6
CID: 17240
Formula: C8H19O4PS2
MW: 274.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.3
XLogP30
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass274.04623843
Monoisotopic Mass274.04623843
Topological Polar Surface Area97.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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