2-[(3-cyanophenyl)methyl]-5-sulfanyl-pentanoic acid

Systemtic Name: 2-[(3-cyanophenyl)methyl]-5-sulfanyl-pentanoic acid Openeye Name: 2-[(3-cyanophenyl)methyl]-5-sulfanyl-pentanoic acid CAS Name: 2-[(3-cyanophenyl)methyl]-5-mercaptopentanoic acid IUPAC Name: 2-[(3-cyanophenyl)methyl]-5-sulfanylpentanoic acid Traditional Name: 2-(3-cyanobenzyl)-5-mercapto-valeric acid Formula: C13H15NO2S MolecularWeight: 249.3287

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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