(3-propan-2-yloxyphenyl)-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]methanone

Systemtic Name: (3-propan-2-yloxyphenyl)-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]methanone Openeye Name: (3-isopropoxyphenyl)-[(3S)-1-tetrahydrothiopyran-4-ylpiperidin-1-ium-3-yl]methanone CAS Name: (3-propan-2-yloxyphenyl)-[(3S)-1-(4-thianyl)-3-piperidin-1-iumyl]methanone IUPAC Name: (3-propan-2-yloxyphenyl)-[(3S)-1-(thian-4-yl)piperidin-1-ium-3-yl]methanone Traditional Name: (3-isopropoxyphenyl)-[(3S)-1-tetrahydrothiopyran-4-ylpiperidin-1-ium-3-yl]methanone Formula: C20H30NO2S+ MolecularWeight: 348.5227

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=CC(=C1)C(=O)C2CCC[NH+](C2)C3CCSCC3

Isomeric SMILES

CC(C)OC1=CC=CC(=C1)C(=O)[C@H]2CCC[NH+](C2)C3CCSCC3

InChI

InChI=1S/C20H29NO2S/c1-15(2)23-19-7-3-5-16(13-19)20(22)17-6-4-10-21(14-17)18-8-11-24-12-9-18/h3,5,7,13,15,17-18H,4,6,8-12,14H2,1-2H3/p+1/t17-/m0/s1