1-[(5R)-3-ethylsulfanyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium

Systemtic Name: 1-[(5R)-3-ethylsulfanyl-9-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Openeye Name: 1-[(5R)-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium CAS Name: 1-[(5R)-3-(ethylthio)-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium IUPAC Name: 1-[(5R)-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium Traditional Name: 1-[(5R)-3-(ethylthio)-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methyl-piperazine-1,4-diium Formula: C21H27FN2S2+2 MolecularWeight: 390.580883

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC2=C(C=C1)SC3=C(CC2[NH+]4CC[NH+](CC4)C)C=CC(=C3)F

Isomeric SMILES

CCSC1=CC2=C(C=C1)SC3=C(C[C@H]2[NH+]4CC[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+2/t19-/m1/s1