S-[4-(4-aminocarbonylpyridin-1-ium-1-yl)butyl] 4-chloranylbenzenecarbothioate

Systemtic Name: S-[4-(4-aminocarbonylpyridin-1-ium-1-yl)butyl] 4-chloranylbenzenecarbothioate Openeye Name: S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] 4-chlorobenzenecarbothioate CAS Name: 4-chlorobenzenecarbothioic acid S-[4-(4-carbamoyl-1-pyridin-1-iumyl)butyl] ester IUPAC Name: S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] 4-chlorobenzenecarbothioate Traditional Name: 4-chlorothiobenzoic acid S-[4-(4-carbamoylpyridin-1-ium-1-yl)butyl] ester Formula: C17H18ClN2O2S+ MolecularWeight: 349.85502

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)SCCCC[N+]2=CC=C(C=C2)C(=O)N)Cl

Isomeric SMILES

C1=CC(=CC=C1C(=O)SCCCC[N+]2=CC=C(C=C2)C(=O)N)Cl

InChI

InChI=1S/C17H17ClN2O2S/c18-15-5-3-14(4-6-15)17(22)23-12-2-1-9-20-10-7-13(8-11-20)16(19)21/h3-8,10-11H,1-2,9,12H2,(H-,19,21)/p+1