[1-[(3S)-3-sulfanylpyrrolidin-1-ium-1-ylidene]ethylamino]methyl 4-nitrobenzoate

Systemtic Name: [1-[(3S)-3-sulfanylpyrrolidin-1-ium-1-ylidene]ethylamino]methyl 4-nitrobenzoate Openeye Name: [1-[(3S)-3-sulfanylpyrrolidin-1-ium-1-ylidene]ethylamino]methyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [1-[(3S)-3-mercapto-1-pyrrolidin-1-iumylidene]ethylamino]methyl ester IUPAC Name: [1-[(3S)-3-sulfanylpyrrolidin-1-ium-1-ylidene]ethylamino]methyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [1-[(3S)-3-mercaptopyrrolidin-1-ium-1-ylidene]ethylamino]methyl ester Formula: C14H18N3O4S+ MolecularWeight: 324.37542

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Descriptors Computed from Structure

Canonical SMILES:

CC(=[N+]1CCC(C1)S)NCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(=[N+]1CC[C@@H](C1)S)NCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H17N3O4S/c1-10(16-7-6-13(22)8-16)15-9-21-14(18)11-2-4-12(5-3-11)17(19)20/h2-5,13,22H,6-9H2,1H3/p+1/t13-/m0/s1