N-[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylmethanamide; benzoic acid

Systemtic Name: N-[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylmethanamide; benzoic acid Openeye Name: N-[3-(1-adamantyl)-4-methoxy-phenyl]sulfanylformamide; benzoic acid CAS Name: N-[[3-(1-adamantyl)-4-methoxyphenyl]thio]formamide; benzoic acid IUPAC Name: N-[3-(1-adamantyl)-4-methoxyphenyl]sulfanylformamide; benzoic acid Traditional Name: N-[[3-(1-adamantyl)-4-methoxy-phenyl]thio]formamide; benzoic acid Formula: C25H29NO4S MolecularWeight: 439.56706

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SNC=O)C23CC4CC(C2)CC(C4)C3.C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)SNC=O)C23CC4CC(C2)CC(C4)C3.C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C18H23NO2S.C7H6O2/c1-21-17-3-2-15(22-19-11-20)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18;8-7(9)6-4-2-1-3-5-6/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,19,20);1-5H,(H,8,9)