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

Systemtic Name: 1-[(5S)-3-ethylsulfanyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Openeye Name: 1-[(5S)-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium CAS Name: 1-[(5S)-3-(ethylthio)-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium IUPAC Name: 1-[(5S)-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazin-4-ium Traditional Name: 1-[(5S)-3-(ethylthio)-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazin-4-ium Formula: C21H26FN2S2+ MolecularWeight: 389.572943

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC2=C(C=C1)SC3=C(CC2N4CC[NH+](CC4)C)C=CC(=C3)F

Isomeric SMILES

CCSC1=CC2=C(C=C1)SC3=C(C[C@@H]2N4CC[NH+](CC4)C)C=CC(=C3)F

InChI

InChI=1S/C21H25FN2S2/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3/p+1/t19-/m0/s1