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

Systemtic Name: 2-[chloranyl-(2,6-dimethyl-3-nitro-phenyl)amino]propanoic acid; propanethioic S-acid Openeye Name: 2-(N-chloro-2,6-dimethyl-3-nitro-anilino)propanoic acid; propanethioic S-acid CAS Name: 2-(N-chloro-2,6-dimethyl-3-nitroanilino)propanoic acid; propanethioic S-acid IUPAC Name: 2-(N-chloro-2,6-dimethyl-3-nitroanilino)propanoic acid; propanethioic S-acid Traditional Name: 2-(N-chloro-2,6-dimethyl-3-nitro-anilino)propionic acid; thiopropionic acid Formula: C14H19ClN2O5S MolecularWeight: 362.82906

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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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C11H13ClN2O4.C3H6OS/c1-6-4-5-9(14(17)18)7(2)10(6)13(12)8(3)11(15)16;1-2-3(4)5/h4-5,8H,1-3H3,(H,15,16);2H2,1H3,(H,4,5)