Compound Identification
SMILES
O=C(NNC(=O)C1=CC=CC=C1SC[C@H]1CCCO1)C1=CN=CC=C1
InChIKey
InChIKey=HZJJNODNVAQFEM-CQSZACIVSA-N
Formula
C18H19N3O3S
Mass
357.43
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
Nicotinamides Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Oxolanes Heteroaromatic compounds Carboxylic acid hydrazides Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
O-sulfanylbenzoic acid or derivatives - Nicotinamide - Pyridine carboxylic acid or derivatives - Benzoyl - Aryl thioether - Thiophenol ether - Alkylarylthioether - Vinylogous thioester - Pyridine - Heteroaromatic compound - Oxolane - Carboxylic acid hydrazide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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