(3S)-2-(2-tert-butylsulfanylethanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-(2-tert-butylsulfanylethanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-(2-tert-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[2-(tert-butylthio)-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-(2-tert-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-[2-(tert-butylthio)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C16H20NO3S- MolecularWeight: 306.3999

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SCC(=O)N1CC2=CC=CC=C2CC1C(=O)[O-]

Isomeric SMILES

CC(C)(C)SCC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)[O-]

InChI

InChI=1S/C16H21NO3S/c1-16(2,3)21-10-14(18)17-9-12-7-5-4-6-11(12)8-13(17)15(19)20/h4-7,13H,8-10H2,1-3H3,(H,19,20)/p-1/t13-/m0/s1