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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 | CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N3C(=O)C=CC3=O |
|---|---|
| IUPAC Name | 6-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| InChIKey | ZLPOWERLRCXKMS-UHFFFAOYSA-N |
| INCHI | 1S/C17H18N2O2S/c1-17(2,3)10-4-5-11-12(9-18)16(22-13(11)8-10)19-14(20)6-7-15(19)21/h6-7,10H,4-5,8H2,1-3H3 |
| Isomeric SMILES | CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)N3C(=O)C=CC3=O |
| PubChem CID | 615594 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | Pyrrolidones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Maleimides |
| Alternative Parents | N-substituted carboxylic acid imides Thiophenes Pyrrolines Heteroaromatic compounds Dicarboximides Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Maleimide - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Pyrroline - Thiophene - Heteroaromatic compound - Carboxylic acid derivative - Nitrile - Carbonitrile - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as maleimides. These are compounds containing a 2,5-pyrroledione moiety. |
| External Descriptors | Not available |
| Molecular Weight | 314.400 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 314.109 Da |
| Monoisotopic Mass | 314.109 Da |
| Topological Polar Surface Area | 89.400 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 565.000 |
| 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 |
