4-[[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate Openeye Name: 4-[[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylmethyl]benzoate CAS Name: 4-[[[2-(1-adamantylamino)-2-oxoethyl]thio]methyl]benzoate IUPAC Name: 4-[[2-(1-adamantylamino)-2-oxoethyl]sulfanylmethyl]benzoate Traditional Name: 4-[[[2-(1-adamantylamino)-2-keto-ethyl]thio]methyl]benzoate Formula: C20H24NO3S- MolecularWeight: 358.47446

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)CSCC4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CSCC4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C20H25NO3S/c22-18(12-25-11-13-1-3-17(4-2-13)19(23)24)21-20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16H,5-12H2,(H,21,22)(H,23,24)/p-1