2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]ethanol

Systemtic Name: 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidanidyl-piperazin-1-ium-1-yl]ethanol Openeye Name: 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]ethanol CAS Name: 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-1-piperazin-1-iumyl]ethanol IUPAC Name: 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol Traditional Name: 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxido-piperazin-1-ium-1-yl]ethanol Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCO)[O-]

Isomeric SMILES

CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCO)[O-]

InChI

InChI=1S/C21H26N2O3S2/c1-28(26)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)27-21)22-8-10-23(25,11-9-22)12-13-24/h2-7,15,19,24H,8-14H2,1H3