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

Systemtic Name: [4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanoylamino]-3,5-dimethyl-phenyl] thiocyanate Openeye Name: [4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]-3,5-dimethyl-phenyl] thiocyanate CAS Name: thiocyanic acid [4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-oxoethyl]amino]-3,5-dimethylphenyl] ester IUPAC Name: [4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]-3,5-dimethylphenyl] thiocyanate Traditional Name: thiocyanic acid [4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)acetyl]amino]-3,5-dimethyl-phenyl] ester Formula: C20H20N2O3S2 MolecularWeight: 400.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)CSC2=CC3=C(C=C2)OCCCO3)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)CSC2=CC3=C(C=C2)OCCCO3)C)SC#N

InChI

InChI=1S/C20H20N2O3S2/c1-13-8-16(27-12-21)9-14(2)20(13)22-19(23)11-26-15-4-5-17-18(10-15)25-7-3-6-24-17/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,22,23)