4-[3-(1-adamantyl)-4-methylsulfanyl-phenyl]carbonylsulfanylbenzoic acid

Systemtic Name: 4-[3-(1-adamantyl)-4-methylsulfanyl-phenyl]carbonylsulfanylbenzoic acid Openeye Name: 4-[3-(1-adamantyl)-4-methylsulfanyl-benzoyl]sulfanylbenzoic acid CAS Name: 4-[[[3-(1-adamantyl)-4-(methylthio)phenyl]-oxomethyl]thio]benzoic acid IUPAC Name: 4-[3-(1-adamantyl)-4-methylsulfanylbenzoyl]sulfanylbenzoic acid Traditional Name: 4-[[3-(1-adamantyl)-4-(methylthio)benzoyl]thio]benzoic acid Formula: C25H26O3S2 MolecularWeight: 438.60214

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H26O3S2/c1-29-22-7-4-19(24(28)30-20-5-2-18(3-6-20)23(26)27)11-21(22)25-12-15-8-16(13-25)10-17(9-15)14-25/h2-7,11,15-17H,8-10,12-14H2,1H3,(H,26,27)