(2S)-3-(3,4-dimethylphenyl)-3-oxidanylidene-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-1-ium-1-yl-propanimidothioate

Systemtic Name: (2S)-3-(3,4-dimethylphenyl)-3-oxidanylidene-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-1-ium-1-yl-propanimidothioate Openeye Name: (2S)-3-(3,4-dimethylphenyl)-3-oxo-2-pyridin-1-ium-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propanimidothioate CAS Name: (2S)-3-(3,4-dimethylphenyl)-3-oxo-N-[[(2R)-2-oxolanyl]methyl]-2-(1-pyridin-1-iumyl)propanimidothioate IUPAC Name: (2S)-3-(3,4-dimethylphenyl)-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-1-ium-1-ylpropanimidothioate Traditional Name: (2S)-3-(3,4-dimethylphenyl)-3-keto-2-pyridin-1-ium-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiopropionimidate Formula: C21H24N2O2S MolecularWeight: 368.49246

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C(=NCC2CCCO2)[S-])[N+]3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@@H](C(=NC[C@H]2CCCO2)[S-])[N+]3=CC=CC=C3)C

InChI

InChI=1S/C21H24N2O2S/c1-15-8-9-17(13-16(15)2)20(24)19(23-10-4-3-5-11-23)21(26)22-14-18-7-6-12-25-18/h3-5,8-11,13,18-19H,6-7,12,14H2,1-2H3/t18-,19+/m1/s1