[4-[1-(2-azanylethylsulfanyl)-2-nitro-ethyl]-2-(hydroxymethyloxy)phenoxy]methanol

Systemtic Name: [4-[1-(2-azanylethylsulfanyl)-2-nitro-ethyl]-2-(hydroxymethyloxy)phenoxy]methanol Openeye Name: [4-[1-(2-aminoethylsulfanyl)-2-nitro-ethyl]-2-(hydroxymethoxy)phenoxy]methanol CAS Name: [4-[1-(2-aminoethylthio)-2-nitroethyl]-2-(hydroxymethoxy)phenoxy]methanol IUPAC Name: [4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]-2-(hydroxymethoxy)phenoxy]methanol Traditional Name: [4-[1-(2-aminoethylthio)-2-nitro-ethyl]-2-methyloloxy-phenoxy]methanol Formula: C12H18N2O6S MolecularWeight: 318.34612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(C[N+](=O)[O-])SCCN)OCO)OCO

Isomeric SMILES

C1=CC(=C(C=C1C(C[N+](=O)[O-])SCCN)OCO)OCO

InChI

InChI=1S/C12H18N2O6S/c13-3-4-21-12(6-14(17)18)9-1-2-10(19-7-15)11(5-9)20-8-16/h1-2,5,12,15-16H,3-4,6-8,13H2