methyl 4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylsulfanyl]benzoate

Systemtic Name: methyl 4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylsulfanyl]benzoate Openeye Name: methyl 4-[[3-(1-adamantyl)-4-methoxy-phenyl]methylsulfanyl]benzoate CAS Name: 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylthio]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylsulfanyl]benzoate Traditional Name: 4-[[3-(1-adamantyl)-4-methoxy-benzyl]thio]benzoic acid methyl ester Formula: C26H30O3S MolecularWeight: 422.5796

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CSC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)CSC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H30O3S/c1-28-24-8-3-17(16-30-22-6-4-21(5-7-22)25(27)29-2)12-23(24)26-13-18-9-19(14-26)11-20(10-18)15-26/h3-8,12,18-20H,9-11,13-16H2,1-2H3