3-(3,4-dimethoxyphenyl)-2-nitro-propanethioic S-acid

Systemtic Name: 3-(3,4-dimethoxyphenyl)-2-nitro-propanethioic S-acid Openeye Name: 3-(3,4-dimethoxyphenyl)-2-nitro-propanethioic S-acid CAS Name: 3-(3,4-dimethoxyphenyl)-2-nitropropanethioic S-acid IUPAC Name: 3-(3,4-dimethoxyphenyl)-2-nitropropanethioic S-acid Traditional Name: 3-(3,4-dimethoxyphenyl)-2-nitro-thiopropionic acid Formula: C11H13NO5S MolecularWeight: 271.28962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC(C(=O)S)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CC(C(=O)S)[N+](=O)[O-])OC

InChI

InChI=1S/C11H13NO5S/c1-16-9-4-3-7(6-10(9)17-2)5-8(11(13)18)12(14)15/h3-4,6,8H,5H2,1-2H3,(H,13,18)