9-methoxy-6-(4-methylphenyl)sulfonyl-2-methylsulfanyl-4,5-dihydro-1H-1,3,6-benzotriazocine

Systemtic Name: 9-methoxy-6-(4-methylphenyl)sulfonyl-2-methylsulfanyl-4,5-dihydro-1H-1,3,6-benzotriazocine Openeye Name: 9-methoxy-2-methylsulfanyl-6-(p-tolylsulfonyl)-4,5-dihydro-1H-1,3,6-benzotriazocine CAS Name: 9-methoxy-6-(4-methylphenyl)sulfonyl-2-(methylthio)-4,5-dihydro-1H-1,3,6-benzotriazocine IUPAC Name: 9-methoxy-6-(4-methylphenyl)sulfonyl-2-methylsulfanyl-4,5-dihydro-1H-1,3,6-benzotriazocine Traditional Name: 9-methoxy-2-(methylthio)-6-tosyl-4,5-dihydro-1H-1,3,6-benzotriazocine Formula: C18H21N3O3S2 MolecularWeight: 391.50764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN=C(NC3=C2C=CC(=C3)OC)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN=C(NC3=C2C=CC(=C3)OC)SC

InChI

InChI=1S/C18H21N3O3S2/c1-13-4-7-15(8-5-13)26(22,23)21-11-10-19-18(25-3)20-16-12-14(24-2)6-9-17(16)21/h4-9,12H,10-11H2,1-3H3,(H,19,20)