ethyl (3S)-4-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate

Systemtic Name: ethyl (3S)-4-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate Openeye Name: ethyl (3S)-4-[(5-phenyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate CAS Name: (3S)-4-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]-3-thiomorpholin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-4-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate Traditional Name: (3S)-4-[(5-phenyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]thiomorpholin-4-ium-3-carboxylic acid ethyl ester Formula: C16H21N4O2S2+ MolecularWeight: 365.49354

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1CSCC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3

InChI

InChI=1S/C16H20N4O2S2/c1-2-22-15(21)13-10-24-9-8-19(13)11-20-16(23)17-14(18-20)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,18,23)/p+1/t13-/m1/s1