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

Systemtic Name: 4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid Openeye Name: 4-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 4-[[2-(1-azepanyl)-2-oxoethyl]thio]benzoic acid IUPAC Name: 4-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzoic acid Traditional Name: 4-[[2-(azepan-1-yl)-2-keto-ethyl]thio]benzoic acid Formula: C15H19NO3S MolecularWeight: 293.38126

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C15H19NO3S/c17-14(16-9-3-1-2-4-10-16)11-20-13-7-5-12(6-8-13)15(18)19/h5-8H,1-4,9-11H2,(H,18,19)