methanesulfonic acid; 1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Systemtic Name: methanesulfonic acid; 1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Openeye Name: methanesulfonic acid; 1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine CAS Name: methanesulfonic acid; 1-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine IUPAC Name: methanesulfonic acid; 1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Traditional Name: mesylic acid; 1-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Formula: C20H26N2O3S3 MolecularWeight: 438.62704

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O

Isomeric SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O

InChI

InChI=1S/C19H22N2S2.CH4O3S/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;1-5(2,3)4/h2-7,13,17,20H,8-12H2,1H3;1H3,(H,2,3,4)