[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-phenyl] thiocyanate

Systemtic Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-phenyl] thiocyanate Openeye Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-phenyl] thiocyanate CAS Name: thiocyanic acid [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylphenyl] ester IUPAC Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylphenyl] thiocyanate Traditional Name: thiocyanic acid [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-phenyl] ester Formula: C17H16N2O4S2 MolecularWeight: 376.44994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C17H16N2O4S2/c1-12-9-13(24-11-18)3-5-15(12)19-25(20,21)14-4-6-16-17(10-14)23-8-2-7-22-16/h3-6,9-10,19H,2,7-8H2,1H3