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

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylbutanoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]sulfanylbutanoic acid CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]thio]butanoic acid IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]sulfanylbutanoic acid Traditional Name: 2-[[1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]thio]butyric acid Formula: C13H15NO6S MolecularWeight: 313.3263

Click to see the large picture

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)