2-(2-cyanoethylsulfanylmethyl)-3-phenyl-propanoic acid

Systemtic Name: 2-(2-cyanoethylsulfanylmethyl)-3-phenyl-propanoic acid Openeye Name: 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid CAS Name: 2-[(2-cyanoethylthio)methyl]-3-phenylpropanoic acid IUPAC Name: 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid Traditional Name: 2-benzyl-3-(2-cyanoethylthio)propionic acid Formula: C13H15NO2S MolecularWeight: 249.3287

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CSCCC#N)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CSCCC#N)C(=O)O

InChI

InChI=1S/C13H15NO2S/c14-7-4-8-17-10-12(13(15)16)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,8-10H2,(H,15,16)