ethanedioic acid; (1-methyl-5-pyridin-3-yl-pyrrolidin-3-yl)methyl thiocyanate

Systemtic Name: ethanedioic acid; (1-methyl-5-pyridin-3-yl-pyrrolidin-3-yl)methyl thiocyanate Openeye Name: [1-methyl-5-(3-pyridyl)pyrrolidin-3-yl]methyl thiocyanate; oxalic acid CAS Name: oxalic acid; thiocyanic acid [1-methyl-5-(3-pyridinyl)-3-pyrrolidinyl]methyl ester IUPAC Name: (1-methyl-5-pyridin-3-ylpyrrolidin-3-yl)methyl thiocyanate; oxalic acid Traditional Name: oxalic acid; thiocyanic acid [1-methyl-5-(3-pyridyl)pyrrolidin-3-yl]methyl ester Formula: C14H17N3O4S MolecularWeight: 323.36748

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(CC1C2=CN=CC=C2)CSC#N.C(=O)(C(=O)O)O

Isomeric SMILES

CN1CC(CC1C2=CN=CC=C2)CSC#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C12H15N3S.C2H2O4/c1-15-7-10(8-16-9-13)5-12(15)11-3-2-4-14-6-11;3-1(4)2(5)6/h2-4,6,10,12H,5,7-8H2,1H3;(H,3,4)(H,5,6)