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5K1

Summary
Name:4,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol
Formula:C20 H22 O2 S
Formal charge:0
Formula weight:326.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014,4'-{[(3S)-3-(methylsulfanyl)cyclohexylidene]methanediyl}diphenol
OpenEye OEToolkits1.9.24-[(4-hydroxyphenyl)-[(3S)-3-methylsulfanylcyclohexylidene]methyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Oc1ccc(cc1)/C(c2ccc(cc2)O)=C3/CC(CCC3)SC
InChIInChI1.03InChI=1S/C20H22O2S/c1-23-19-4-2-3-16(13-19)20(14-5-9-17(21)10-6-14)15-7-11-18(22)12-8-15/h5-12,19,21-22H,2-4,13H2,1H3/t19-/m0/s1
InChIKeyInChI1.03OTONLNOSZVKIHK-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385CS[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILESCACTVS3.385CS[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILES_CANONICALOpenEye OEToolkits1.9.2CS[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
SMILESOpenEye OEToolkits1.9.2CSC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1

221716

PDB entries from 2024-06-26

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