2-(3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile; ethanoic acid

Systemtic Name: 2-(3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile; ethanoic acid Openeye Name: acetic acid; 2-(3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-acetonitrile CAS Name: acetic acid; 2-(3,4-dihydroisoquinolin-1-yl)-2-mercaptoacetonitrile IUPAC Name: acetic acid; 2-(3,4-dihydroisoquinolin-1-yl)-2-sulfanylacetonitrile Traditional Name: acetic acid; 2-(3,4-dihydroisoquinolin-1-yl)-2-mercapto-acetonitrile Formula: C13H14N2O2S MolecularWeight: 262.32746

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1CN=C(C2=CC=CC=C21)C(C#N)S

Isomeric SMILES

CC(=O)O.C1CN=C(C2=CC=CC=C21)C(C#N)S

InChI

InChI=1S/C11H10N2S.C2H4O2/c12-7-10(14)11-9-4-2-1-3-8(9)5-6-13-11;1-2(3)4/h1-4,10,14H,5-6H2;1H3,(H,3,4)