2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoate

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoate Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylhexanoate CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]hexanoate IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylhexanoate Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]hexanoate Formula: C15H18NO6S- MolecularWeight: 340.37152

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)[O-])SC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2

Isomeric SMILES

CCCCC(C(=O)[O-])SC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C15H19NO6S/c1-2-3-4-13(15(17)18)23-14(8-16(19)20)10-5-6-11-12(7-10)22-9-21-11/h5-7,13-14H,2-4,8-9H2,1H3,(H,17,18)/p-1