5FS

3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione

Created:	2015-09-22
Last modified:	2016-05-04

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1 entries where 5FS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of 5FS

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Chemical Component Summary
Name	3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
Systematic Name (OpenEye OEToolkits)	3-methyl-4-[4-(2-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol
Formula	C₁₈ H₁₆ O₄ S
Molecular Weight	328.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
SMILES	CACTVS	3.385	Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O
Canonical SMILES	CACTVS	3.385	Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O
InChI	InChI	1.03	InChI=1S/C18H16O4S/c1-11-7-13(19)3-5-15(11)17-9-23(21,22)10-18(17)16-6-4-14(20)8-12(16)2/h3-10,19-20H,1-2H3
InChIKey	InChI	1.03	VCJJRUDBJHAKJP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118988379

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.