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

Systemtic Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3,5-dimethyl-phenyl] thiocyanate Openeye Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3,5-dimethyl-phenyl] thiocyanate CAS Name: thiocyanic acid [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3,5-dimethylphenyl] ester IUPAC Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3,5-dimethylphenyl] thiocyanate Traditional Name: thiocyanic acid [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3,5-dimethyl-phenyl] ester Formula: C18H18N2O4S2 MolecularWeight: 390.47652

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)C)SC#N

InChI

InChI=1S/C18H18N2O4S2/c1-12-8-14(25-11-19)9-13(2)18(12)20-26(21,22)15-4-5-16-17(10-15)24-7-3-6-23-16/h4-5,8-10,20H,3,6-7H2,1-2H3