EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:123414 - 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
| Formula | C15H18N2O3S |
| Net Charge | 0 |
| Average Mass | 306.387 |
| Monoisotopic Mass | 306.10381 |
| SMILES | Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1 |
| InChI | InChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3 |
| InChIKey | OKMAODFZGKOCAH-UHFFFAOYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester (CHEBI:123414) is a aryl sulfide (CHEBI:35683) |
| 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester (CHEBI:123414) is a isopropyl ester (CHEBI:35725) |
| Manual Xrefs | Databases |
|---|---|
| LSM-34856 | LINCS |