9-[bis(fluoranyl)methylsulfanyl]-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one

Systemtic Name: 9-[bis(fluoranyl)methylsulfanyl]-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one Openeye Name: 9-(difluoromethylsulfanyl)-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one CAS Name: 9-(difluoromethylthio)-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one IUPAC Name: 9-(difluoromethylsulfanyl)-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one Traditional Name: 9-(difluoromethylthio)-7-phenyl-1,3,4,5-tetrahydro-1,6-benzodiazonin-6-ium-2-one Formula: C18H17F2N2OS+ MolecularWeight: 347.402186

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)NC2=C(C=C(C=C2)SC(F)F)C(=[NH+]C1)C3=CC=CC=C3

Isomeric SMILES

C1CC(=O)NC2=C(C=C(C=C2)SC(F)F)C(=[NH+]C1)C3=CC=CC=C3

InChI

InChI=1S/C18H16F2N2OS/c19-18(20)24-13-8-9-15-14(11-13)17(12-5-2-1-3-6-12)21-10-4-7-16(23)22-15/h1-3,5-6,8-9,11,18H,4,7,10H2,(H,22,23)/p+1