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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC |
|---|---|
| IUPAC Name | (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane |
| InChIKey | VBKKVDGJXVOLNE-UHFFFAOYSA-N |
| INCHI | 1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3 |
| Isomeric SMILES | CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC |
| UN Number | 3018 |
| Packing Group | I |
| Molecular Weight | 456.54 |
| Reaxy-Rn | 343806 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=343806&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxanes |
| Alternative Parents | Dithiophosphate S-esters Dithiophosphate O-esters Sulfenyl compounds Oxacyclic compounds Organothiophosphorus compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dithiophosphate o-ester - Dithiophosphate s-ester - Para-dioxane - Organic dithiophosphate - Oxacycle - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. |
| External Descriptors | Organophosphorus insecticides |
| Melt Point(°C) | -20° C |
|---|---|
| Molecular Weight | 456.500 g/mol |
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Exact Mass | 456.009 Da |
| Monoisotopic Mass | 456.009 Da |
| Topological Polar Surface Area | 170.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 395.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
