3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]-2-(phenylsulfonyl)prop-2-enenitrile

Systemtic Name: 3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]-2-(phenylsulfonyl)prop-2-enenitrile Openeye Name: 2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile CAS Name: 2-(benzenesulfonyl)-3-[4-methoxy-3-(4-thiomorpholin-4-iumylmethyl)phenyl]-2-propenenitrile IUPAC Name: 2-(benzenesulfonyl)-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]prop-2-enenitrile Traditional Name: 2-besyl-3-[4-methoxy-3-(thiomorpholin-4-ium-4-ylmethyl)phenyl]acrylonitrile Formula: C21H23N2O3S2+ MolecularWeight: 415.54892

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=C(C#N)S(=O)(=O)C2=CC=CC=C2)C[NH+]3CCSCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C=C(C#N)S(=O)(=O)C2=CC=CC=C2)C[NH+]3CCSCC3

InChI

InChI=1S/C21H22N2O3S2/c1-26-21-8-7-17(13-18(21)16-23-9-11-27-12-10-23)14-20(15-22)28(24,25)19-5-3-2-4-6-19/h2-8,13-14H,9-12,16H2,1H3/p+1