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SummaryGeometryRelated PDB entries

5FS

Summary
Name:3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
Formula:C18 H16 O4 S
Formal charge:0
Formula weight:328.382 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits2.0.43-methyl-4-[4-(2-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
InChIInChI1.03InChI=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
InChIKeyInChI1.03VCJJRUDBJHAKJP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
SMILESCACTVS3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O
SMILESOpenEye OEToolkits2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O

224931

数据于2024-09-11公开中

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