2-(2,4-dinitrophenyl)ethanethioate; tris(2-hydroxyethyl)azanium

Systemtic Name: 2-(2,4-dinitrophenyl)ethanethioate; tris(2-hydroxyethyl)azanium Openeye Name: 2-(2,4-dinitrophenyl)ethanethioate; tris(2-hydroxyethyl)ammonium CAS Name: 2-(2,4-dinitrophenyl)ethanethioate; tris(2-hydroxyethyl)ammonium IUPAC Name: 2-(2,4-dinitrophenyl)ethanethioate; tris(2-hydroxyethyl)azanium Traditional Name: 2-(2,4-dinitrophenyl)thioacetate; tris(2-hydroxyethyl)ammonium Formula: C14H21N3O8S MolecularWeight: 391.39684

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=S)[O-].C(CO)[NH+](CCO)CCO

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(=S)[O-].C(CO)[NH+](CCO)CCO

InChI

InChI=1S/C8H6N2O5S.C6H15NO3/c11-8(16)3-5-1-2-6(9(12)13)4-7(5)10(14)15;8-4-1-7(2-5-9)3-6-10/h1-2,4H,3H2,(H,11,16);8-10H,1-6H2