3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]propanoic acid

Systemtic Name: 3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]propanoic acid Openeye Name: 3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]propanoic acid CAS Name: 3-[(2-methyl-3-nitrophenyl)methylthio]propanoic acid IUPAC Name: 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]propanoic acid Traditional Name: 3-[(2-methyl-3-nitro-benzyl)thio]propionic acid Formula: C11H13NO4S MolecularWeight: 255.29022

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])CSCCC(=O)O

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])CSCCC(=O)O

InChI

InChI=1S/C11H13NO4S/c1-8-9(7-17-6-5-11(13)14)3-2-4-10(8)12(15)16/h2-4H,5-7H2,1H3,(H,13,14)