1-[(5S)-9-fluoranyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium

Systemtic Name: 1-[(5S)-9-fluoranyl-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(5S)-9-fluoro-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(5S)-9-fluoro-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Formula: C20H24FN2S2+ MolecularWeight: 375.546363

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)SC

Isomeric SMILES

C[NH+]1CCN(CC1)[C@H]2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C20H23FN2S2/c1-22-7-9-23(10-8-22)18-11-14-3-4-15(21)12-20(14)25-19-6-5-16(24-2)13-17(18)19/h3-6,12-13,18H,7-11H2,1-2H3/p+1/t18-/m0/s1