tert-butyl (2S)-2-(6-nitrobenzotriazol-1-yl)carbothioylpyrrolidine-1-carboxylate

Systemtic Name: tert-butyl (2S)-2-(6-nitrobenzotriazol-1-yl)carbothioylpyrrolidine-1-carboxylate Openeye Name: tert-butyl (2S)-2-(6-nitrobenzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate CAS Name: (2S)-2-[(6-nitro-1-benzotriazolyl)-sulfanylidenemethyl]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-(6-nitrobenzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate Traditional Name: (2S)-2-(6-nitrobenzotriazole-1-carbothioyl)pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C16H19N5O4S MolecularWeight: 377.41816

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC1C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2

InChI

InChI=1S/C16H19N5O4S/c1-16(2,3)25-15(22)19-8-4-5-12(19)14(26)20-13-9-10(21(23)24)6-7-11(13)17-18-20/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1