2-azaniumyl-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoate

Systemtic Name: 2-azaniumyl-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoate Openeye Name: 2-azaniumyl-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoate CAS Name: 2-ammonio-3-[(2,5-dimethylphenyl)methylthio]propanoate IUPAC Name: 2-azaniumyl-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoate Traditional Name: 2-ammonio-3-[(2,5-dimethylbenzyl)thio]propionate Formula: C12H17NO2S MolecularWeight: 239.33388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CSCC(C(=O)[O-])[NH3+]

Isomeric SMILES

CC1=CC(=C(C=C1)C)CSCC(C(=O)[O-])[NH3+]

InChI

InChI=1S/C12H17NO2S/c1-8-3-4-9(2)10(5-8)6-16-7-11(13)12(14)15/h3-5,11H,6-7,13H2,1-2H3,(H,14,15)