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

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylbutanoate Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylbutanoate CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]butanoate IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylbutanoate Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]butyrate Formula: C13H14NO6S- MolecularWeight: 312.31836

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15NO6S/c1-2-11(13(15)16)21-12(6-14(17)18)8-3-4-9-10(5-8)20-7-19-9/h3-5,11-12H,2,6-7H2,1H3,(H,15,16)/p-1