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SummaryGeometryRelated PDB entries

5EU

Summary
Name:4,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
Formula:C17 H12 Cl2 O2 S
Formal charge:0
Formula weight:351.247 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-(3-methylthiene-2,5-diyl)bis(3-chlorophenol)
OpenEye OEToolkits1.9.23-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)-4-methyl-thiophen-2-yl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc3ccc(c2cc(c(c1c(cc(cc1)O)Cl)s2)C)c(Cl)c3
InChIInChI1.03InChI=1S/C17H12Cl2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3
InChIKeyInChI1.03SYKYEGTTWRENSH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl
SMILESCACTVS3.385Cc1cc(sc1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O
SMILESOpenEye OEToolkits1.9.2Cc1cc(sc1c2ccc(cc2Cl)O)c3ccc(cc3Cl)O

222926

數據於2024-07-24公開中

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