ethyl 2-[5-(1-adamantyl)-2-cyano-phenyl]sulfanylethanoate

Systemtic Name: ethyl 2-[5-(1-adamantyl)-2-cyano-phenyl]sulfanylethanoate Openeye Name: ethyl 2-[5-(1-adamantyl)-2-cyano-phenyl]sulfanylacetate CAS Name: 2-[[5-(1-adamantyl)-2-cyanophenyl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[5-(1-adamantyl)-2-cyanophenyl]sulfanylacetate Traditional Name: 2-[[5-(1-adamantyl)-2-cyano-phenyl]thio]acetic acid ethyl ester Formula: C21H25NO2S MolecularWeight: 355.4937

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=C(C=CC(=C1)C23CC4CC(C2)CC(C4)C3)C#N

Isomeric SMILES

CCOC(=O)CSC1=C(C=CC(=C1)C23CC4CC(C2)CC(C4)C3)C#N

InChI

InChI=1S/C21H25NO2S/c1-2-24-20(23)13-25-19-8-18(4-3-17(19)12-22)21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,14-16H,2,5-7,9-11,13H2,1H3