2-[3-(diethylamino)-2,4-dinitro-phenyl]sulfanylethanenitrile

Systemtic Name: 2-[3-(diethylamino)-2,4-dinitro-phenyl]sulfanylethanenitrile Openeye Name: 2-[3-(diethylamino)-2,4-dinitro-phenyl]sulfanylacetonitrile CAS Name: 2-[[3-(diethylamino)-2,4-dinitrophenyl]thio]acetonitrile IUPAC Name: 2-[3-(diethylamino)-2,4-dinitrophenyl]sulfanylacetonitrile Traditional Name: 2-[[3-(diethylamino)-2,4-dinitro-phenyl]thio]acetonitrile Formula: C12H14N4O4S MolecularWeight: 310.32896

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=C(C=CC(=C1[N+](=O)[O-])SCC#N)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)C1=C(C=CC(=C1[N+](=O)[O-])SCC#N)[N+](=O)[O-]

InChI

InChI=1S/C12H14N4O4S/c1-3-14(4-2)11-9(15(17)18)5-6-10(21-8-7-13)12(11)16(19)20/h5-6H,3-4,8H2,1-2H3