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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)SC)C(=O)C1)C |
|---|---|
| IUPAC Name | 2-amino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile |
| InChIKey | LOWAUECXRBFYFX-UHFFFAOYSA-N |
| INCHI | 1S/C19H20N2O2S/c1-19(2)8-14(22)17-15(9-19)23-18(21)13(10-20)16(17)11-4-6-12(24-3)7-5-11/h4-7,16H,8-9,21H2,1-3H3 |
| Isomeric SMILES | CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(C=C3)SC)C(=O)C1)C |
| PubChem CID | 2738033 |
| Molecular Weight | 340.45 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Thiophenol ethers Cyclohexenones Alkylarylthioethers Pyrans Benzene and substituted derivatives Vinylogous esters Ketene acetals Sulfenyl compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - Thiophenol ether - Cyclohexenone - Alkylarylthioether - Monocyclic benzene moiety - Pyran - Benzenoid - Vinylogous ester - Ketene acetal or derivatives - Ketone - Carbonitrile - Nitrile - Sulfenyl compound - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 340.400 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 340.125 Da |
| Monoisotopic Mass | 340.125 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 660.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile , CAS No.313379-76-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)