A8K

4-(4-hydroxyphenyl)sulfanylphenol

Created:	2017-08-17
Last modified:	2017-11-01

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2 entries where A8K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	12

2D diagram of A8K

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Chemical Component Summary
Name	4-(4-hydroxyphenyl)sulfanylphenol
Systematic Name (OpenEye OEToolkits)	4-(4-hydroxyphenyl)sulfanylphenol
Formula	C₁₂ H₁₀ O₂ S
Molecular Weight	218.272
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(Sc2ccc(O)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1O)Sc2ccc(cc2)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(Sc2ccc(O)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1O)Sc2ccc(cc2)O
InChI	InChI	1.03	InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKey	InChI	1.03	VWGKEVWFBOUAND-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	17570
ChEMBL	CHEMBL3183502
ChEBI	CHEBI:38957
CCDC/CSD	RAWCOH, LIPYAK, FIDMAH, BOQDOA, TICGAN01, TICFOA, FIDLOU, UNEHIH
COD	2002978, 2009189, 2005711, 2005757, 2101834

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.