Compound Identification
SMILES
CSC1=CC(C(=O)OCC(=O)NC2=C(C#N)C3=C(CC(C)CC3)S2)=C(Cl)C=C1
InChIKey
InChIKey=RHHFJLZURWBXHD-UHFFFAOYSA-N
Formula
C20H19ClN2O3S2
Mass
434.95
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
M-sulfanylbenzoic acids and derivatives
Alternative Parents
2-halobenzoic acids and derivatives Benzoic acid esters Thiophenol ethers N-arylamides Benzoyl derivatives Alkylarylthioethers Chlorobenzenes Aryl chlorides Vinylogous halides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Nitriles Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoate ester - M-sulfanylbenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aryl thioether - Benzoyl - Thiophenol ether - N-arylamide - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Aryl chloride - Vinylogous halide - Heteroaromatic compound - Thiophene - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Thioether - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Nitrile - Carbonitrile - Organooxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as m-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 3, respectively.
External Descriptors
Not available