[3,5-bis(methoxycarbonyl)phenyl]carbamodithioic acid; 1,4-diazabicyclo[2.2.2]octane

Systemtic Name: [3,5-bis(methoxycarbonyl)phenyl]carbamodithioic acid; 1,4-diazabicyclo[2.2.2]octane Openeye Name: [3,5-bis(methoxycarbonyl)phenyl]carbamodithioic acid; 1,4-diazabicyclo[2.2.2]octane CAS Name: [3,5-bis(methoxycarbonyl)phenyl]carbamodithioic acid; 1,4-diazabicyclo[2.2.2]octane IUPAC Name: [3,5-bis(methoxycarbonyl)phenyl]carbamodithioic acid; 1,4-diazabicyclo[2.2.2]octane Traditional Name: 1,4-diazabicyclo[2.2.2]octane; (3,5-dicarbomethoxyphenyl)carbamodithioic acid Formula: C17H23N3O4S2 MolecularWeight: 397.51222

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=S)S)C(=O)OC.C1CN2CCN1CC2

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=S)S)C(=O)OC.C1CN2CCN1CC2

InChI

InChI=1S/C11H11NO4S2.C6H12N2/c1-15-9(13)6-3-7(10(14)16-2)5-8(4-6)12-11(17)18;1-2-8-5-3-7(1)4-6-8/h3-5H,1-2H3,(H2,12,17,18);1-6H2