2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile; 3-methylbutyl propanoate

Systemtic Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile; 3-methylbutyl propanoate Openeye Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-acetonitrile; isopentyl propanoate CAS Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercaptoacetonitrile; propanoic acid 3-methylbutyl ester IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanylacetonitrile; 3-methylbutyl propanoate Traditional Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercapto-acetonitrile; propionic acid isoamyl ester Formula: C21H30N2O4S MolecularWeight: 406.5389

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OCCC(C)C.COC1=C(C=C2C(=C1)CCN=C2C(C#N)S)OC

Isomeric SMILES

CCC(=O)OCCC(C)C.COC1=C(C=C2C(=C1)CCN=C2C(C#N)S)OC

InChI

InChI=1S/C13H14N2O2S.C8H16O2/c1-16-10-5-8-3-4-15-13(12(18)7-14)9(8)6-11(10)17-2;1-4-8(9)10-6-5-7(2)3/h5-6,12,18H,3-4H2,1-2H3;7H,4-6H2,1-3H3