Compound Identification
SMILES
Cl.CCN(CC)CCOC(=O)C1=CC(S)=C(N)C=C1
InChIKey
InChIKey=APRIPHVUMAUGPN-UHFFFAOYSA-N
Formula
C13H21ClN2O2S
Mass
304.83
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
Benzoic acid esters Aminobenzoic acids and derivatives Thiophenols Benzoyl derivatives Aniline and substituted anilines Trialkylamines Carboxylic acid esters Amino acids and derivatives Thiols Primary amines Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminobenzoic acid or derivatives - Benzoate ester - M-sulfanylbenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Thiophenol - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Arylthiol - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic homomonocyclic 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