4-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanylbenzoate

Systemtic Name: 4-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanylbenzoate Openeye Name: 4-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl]sulfanylbenzoate CAS Name: 4-[[(2S)-1-(1-azepanyl)-1-oxopropan-2-yl]thio]benzoate IUPAC Name: 4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate Traditional Name: 4-[[(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl]thio]benzoate Formula: C16H20NO3S- MolecularWeight: 306.3999

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)SC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)SC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C16H21NO3S/c1-12(15(18)17-10-4-2-3-5-11-17)21-14-8-6-13(7-9-14)16(19)20/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)/p-1/t12-/m0/s1