Compound Identification
SMILES
CC(=O)C(=CC1=CC=CS1)C(=O)OC(C)(C)C
InChIKey
InChIKey=NSSMNGBAPMSALW-UHFFFAOYSA-N
Formula
C13H16O3S
Mass
252.33
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Organic acids and derivatives
-
Class
Keto acids and derivatives
- Subclass Beta-keto acids and derivatives
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Class
Keto acids and derivatives
-
Superclass
Organic acids and derivatives
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Keto acids and derivatives
Subclass
Beta-keto acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Beta-keto acids and derivatives
Alternative Parents
Fatty acid esters Alpha-branched alpha,beta-unsaturated ketones Thiophenes Heteroaromatic compounds Enones Enoate esters Acryloyl compounds Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Beta-keto acid - Fatty acid ester - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Acryloyl-group - Enone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Thiophene - Carboxylic acid ester - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
External Descriptors
Not available