JKE

2-sulfanylbenzoic acid

Created:	2010-12-20
Last modified:	2011-06-04

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4 entries where JKE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	6

2D diagram of JKE

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Chemical Component Summary
Name	2-sulfanylbenzoic acid
Systematic Name (OpenEye OEToolkits)	2-sulfanylbenzoic acid
Formula	C₇ H₆ O₂ S
Molecular Weight	154.186
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1S
SMILES	CACTVS	3.370	OC(=O)c1ccccc1S
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)S
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccccc1S
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)S
InChI	InChI	1.03	InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
InChIKey	InChI	1.03	NBOMNTLFRHMDEZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB14026
Name	Thiosalicylic acid
Groups	experimental
Synonyms	o-Mercaptobenzoic acid Thiosalicylic acid Thiosalicylate 2-Mercaptobenzoic acid 2-Carboxythiophenol 2-Thiosalicylic acid o-Benzoic acid thiol 2-Sulfanylbenzoic acid Thiophenol-2-carboxylic acid o-Sulfhydrylbenzoic acid o-Mercaptobenzösäure o-Carboxythiophenol o-Thiosalicylic acid
Categories	Acids, Carbocyclic Alkylmercury Compounds Analgesics Analgesics, Non-Narcotic Benzene Derivatives Benzoates Central Nervous System Agents Ethylmercury Compounds Hydroxy Acids Hydroxybenzoates Organomercury Compounds Organometallic Compounds Peripheral Nervous System Agents Phenols Salicylates Sensory System Agents Sulfur Compounds
CAS number	147-93-3

Related Resource References

Resource Name	Reference
PubChem	5443
ChEMBL	CHEMBL119888
ChEBI	CHEBI:59124
CCDC/CSD	ZZZLWW01, ZZZLWW03, RONBEE
COD	2108130, 2011098

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.