Compound Identification
SMILES
COCCNC(=O)CSC1=CC=CC=C1C(=O)OCC1=CN=C(Cl)C=C1
InChIKey
InChIKey=KQHGBZIABGVLSF-UHFFFAOYSA-N
Formula
C18H19ClN2O4S
Mass
394.87
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Thiophenol ethers Benzoyl derivatives 2-halopyridines Alkylarylthioethers Vinylogous thioesters Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Sulfenyl compounds Dialkyl ethers Azacyclic compounds Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - O-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - 2-halopyridine - Alkylarylthioether - Aryl chloride - Aryl halide - Vinylogous thioester - Pyridine - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organoheterocyclic compound - Sulfenyl compound - Thioether - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organosulfur compound - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
External Descriptors
Not available