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056

Summary
Name:3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID
Formula:C15 H12 Cl2 O2 S
Formal charge:0
Formula weight:327.226 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{[(2,4-dichlorobenzyl)sulfanyl]methyl}benzoic acid
OpenEye OEToolkits1.9.23-[(2,4-dichlorophenyl)methylsulfanylmethyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2
InChIInChI1.03InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyInChI1.03HGKCARZTNCHYIF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1
SMILESCACTVS3.385OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl

225158

PDB entries from 2024-09-18

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