Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
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 | O=C(c1ccc(c(c1)O)O)CSc1nc2c([nH]1)cccc2 |
|---|---|
| IUPAC Name | 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone |
| InChIKey | NVYSVDRYESXWBD-UHFFFAOYSA-N |
| INCHI | 1S/C15H12N2O3S/c18-12-6-5-9(7-13(12)19)14(20)8-21-15-16-10-3-1-2-4-11(10)17-15/h1-7,18-19H,8H2,(H,16,17) |
| Isomeric SMILES | C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC(=C(C=C3)O)O |
| PubChem CID | 4206177 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Benzimidazoles Catechols Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Benzimidazole - Aryl thioether - Benzoyl - Catechol - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
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| Molecular Weight | 300.300 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 300.057 Da |
| Monoisotopic Mass | 300.057 Da |
| Topological Polar Surface Area | 112.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 382.000 |
| 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 |
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