(2S)-2-azaniumyl-3-[(3-nitrophenyl)methylsulfanyl]propanoate

Systemtic Name: (2S)-2-azaniumyl-3-[(3-nitrophenyl)methylsulfanyl]propanoate Openeye Name: (2S)-2-azaniumyl-3-[(3-nitrophenyl)methylsulfanyl]propanoate CAS Name: (2S)-2-ammonio-3-[(3-nitrophenyl)methylthio]propanoate IUPAC Name: (2S)-2-azaniumyl-3-[(3-nitrophenyl)methylsulfanyl]propanoate Traditional Name: (2S)-2-ammonio-3-[(3-nitrobenzyl)thio]propionate Formula: C10H12N2O4S MolecularWeight: 256.27828

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])CSCC(C(=O)[O-])[NH3+]

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])CSC[C@H](C(=O)[O-])[NH3+]

InChI

InChI=1S/C10H12N2O4S/c11-9(10(13)14)6-17-5-7-2-1-3-8(4-7)12(15)16/h1-4,9H,5-6,11H2,(H,13,14)/t9-/m1/s1