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Phorate Sulfoxide

CAT: 0572-TRC-P353490-250MGSize: 250 mgDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-P353490-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2588-03-6
Synonyms
Phosphorodithioic acid, O,O-diethyl (ethylsulfinyl)methyl ester (6CI); Methanethiol, (ethylsulfinyl)-, S-ester with O,O-diethyl phosphorodithioate (8CI); Phorate O-sulfoxide; Phorate sulfoxide; Thimet sulfoxide
Hazard Statement
Fatal if swallowed; UN number: UN3278; Packing Group: I
Smiles
CCOP(=S)(OCC)SCS(=O)CC
Molecular Formula
C7 H17 O3 P S3
Molecular Weight
276.38
InChI
InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
Additionnal Information
IUPAC name: diethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidene-λ^{5}-phosphane
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Phorate sulfoxide
CAS Number2588-03-6
PubChem CID17424
IUPAC Namediethoxy-(ethylsulfinylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
Molecular FormulaC7H17O3PS3
Molecular Weight276.4
XLogP3.5
Topological Polar Surface Area112
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count14
Formal Charge0
Complexity212
SMILES
CCOP(=S)(OCC)SCS(=O)CC
InChI
InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3
InChIKey
XRQHTUDGPWMPKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phorate sulfoxide
CAS: 2588-03-6
CID: 17424
Formula: C7H17O3PS3
MW: 276.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.4
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass276.00774492
Monoisotopic Mass276.00774492
Topological Polar Surface Area112 Ų
Heavy Atom Count14
Formal Charge0
Complexity212
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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