4-[3-(1-adamantyl)-4-methyl-phenyl]carbothioyloxybenzoic acid

Systemtic Name: 4-[3-(1-adamantyl)-4-methyl-phenyl]carbothioyloxybenzoic acid Openeye Name: 4-[3-(1-adamantyl)-4-methyl-benzenecarbothioyl]oxybenzoic acid CAS Name: 4-[[3-(1-adamantyl)-4-methylphenyl]-sulfanylidenemethoxy]benzoic acid IUPAC Name: 4-[3-(1-adamantyl)-4-methylbenzenecarbothioyl]oxybenzoic acid Traditional Name: 4-[3-(1-adamantyl)-4-methyl-thiobenzoyl]oxybenzoic acid Formula: C25H26O3S MolecularWeight: 406.53714

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=S)OC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=S)OC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C25H26O3S/c1-15-2-3-20(24(29)28-21-6-4-19(5-7-21)23(26)27)11-22(15)25-12-16-8-17(13-25)10-18(9-16)14-25/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,26,27)