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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=CC=C(C=C1)C2OCC3(CO2)CSC4=CC=CC=C4C3=O |
|---|---|
| IUPAC Name | 2-(4-methoxyphenyl)spiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one |
| InChIKey | PRXPUQIFDWCPHD-UHFFFAOYSA-N |
| INCHI | 1S/C19H18O4S/c1-21-14-8-6-13(7-9-14)18-22-10-19(11-23-18)12-24-16-5-3-2-4-15(16)17(19)20/h2-9,18H,10-12H2,1H3 |
| Isomeric SMILES | COC1=CC=C(C=C1)C2OCC3(CO2)CSC4=CC=CC=C4C3=O |
| PubChem CID | 1486155 |
| Molecular Weight | 342.41 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiochromanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiochromanes |
| Alternative Parents | 1-benzothiopyrans Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkylarylthioethers Alkyl aryl ethers Vinylogous thioesters Thiopyrans 1,3-dioxanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thiochromane - Benzothiopyran - 1-benzothiopyran - Phenol ether - Phenoxy compound - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Anisole - Aryl thioether - Alkylarylthioether - Alkyl aryl ether - Vinylogous thioester - Benzenoid - Monocyclic benzene moiety - Thiopyran - Meta-dioxane - Ketone - Acetal - Oxacycle - Ether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety. |
| External Descriptors | Not available |
| Molecular Weight | 342.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 342.093 Da |
| Monoisotopic Mass | 342.093 Da |
| Topological Polar Surface Area | 70.100 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 452.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
