2-[(2,6-dimethyl-3-nitro-phenyl)-methoxy-amino]propanoic acid; propanethioic S-acid

Systemtic Name: 2-[(2,6-dimethyl-3-nitro-phenyl)-methoxy-amino]propanoic acid; propanethioic S-acid Openeye Name: 2-(N-methoxy-2,6-dimethyl-3-nitro-anilino)propanoic acid; propanethioic S-acid CAS Name: 2-(N-methoxy-2,6-dimethyl-3-nitroanilino)propanoic acid; propanethioic S-acid IUPAC Name: 2-(N-methoxy-2,6-dimethyl-3-nitroanilino)propanoic acid; propanethioic S-acid Traditional Name: 2-(N-methoxy-2,6-dimethyl-3-nitro-anilino)propionic acid; thiopropionic acid Formula: C15H22N2O6S MolecularWeight: 358.40998

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)S.CC1=C(C(=C(C=C1)[N+](=O)[O-])C)N(C(C)C(=O)O)OC

Isomeric SMILES

CCC(=O)S.CC1=C(C(=C(C=C1)[N+](=O)[O-])C)N(C(C)C(=O)O)OC

InChI

InChI=1S/C12H16N2O5.C3H6OS/c1-7-5-6-10(14(17)18)8(2)11(7)13(19-4)9(3)12(15)16;1-2-3(4)5/h5-6,9H,1-4H3,(H,15,16);2H2,1H3,(H,4,5)