Compound Identification
SMILES
COC(=O)C1=C(OC2CCOC2=O)C=CC(SC)=C1
InChIKey
InChIKey=ZTIGZNOIQUYTAL-UHFFFAOYSA-N
Formula
C13H14O5S
Mass
282.31
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 Thiophenol ethers Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Alkylarylthioethers Dicarboxylic acids and derivatives Gamma butyrolactones Oxolanes Methyl esters Oxacyclic compounds Sulfenyl compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzoate ester - M-sulfanylbenzoic acid or derivatives - Phenoxy compound - Aryl thioether - Benzoyl - Phenol ether - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Dicarboxylic acid or derivatives - Gamma butyrolactone - Methyl ester - Oxolane - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic 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