3-cyanopropyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: 3-cyanopropyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: 3-cyanopropyl 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid 3-cyanopropyl ester IUPAC Name: 3-cyanopropyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid 3-cyanopropyl ester Formula: C23H28N2O3S MolecularWeight: 412.54502

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCCCC#N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCCCC#N

InChI

InChI=1S/C23H28N2O3S/c24-7-3-4-8-28-22(27)19-5-1-2-6-20(19)29-15-21(26)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h1-2,5-6,16-18H,3-4,8-15H2,(H,25,26)