4-[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanylbenzoic acid

Systemtic Name: 4-[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]sulfanylbenzoic acid Openeye Name: 4-[2-(azepan-1-yl)-1-methyl-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 4-[[1-(1-azepanyl)-1-oxopropan-2-yl]thio]benzoic acid IUPAC Name: 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylbenzoic acid Traditional Name: 4-[[2-(azepan-1-yl)-2-keto-1-methyl-ethyl]thio]benzoic acid Formula: C16H21NO3S MolecularWeight: 307.40784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)SC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(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)