methanesulfonic acid; 1-methyl-4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazine

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazine Openeye Name: methanesulfonic acid; 1-methyl-4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazine CAS Name: methanesulfonic acid; 1-methyl-4-[3-(methylthio)-5-benzo[b][1]benzothiepinyl]piperazine IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-methylsulfanylbenzo[b][1]benzothiepin-5-yl)piperazine Traditional Name: mesylic acid; 1-methyl-4-[3-(methylthio)benzo[b][1]benzothiepin-5-yl]piperazine Formula: C21H26N2O3S3 MolecularWeight: 450.63774

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O

InChI

InChI=1S/C20H22N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,13-14H,9-12H2,1-2H3;1H3,(H,2,3,4)