methanesulfonic acid; 1-methyl-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

Systemtic Name: methanesulfonic acid; 1-methyl-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Openeye Name: methanesulfonic acid; 1-methyl-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine CAS Name: methanesulfonic acid; 1-methyl-4-[(5R)-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine IUPAC Name: methanesulfonic acid; 1-methyl-4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Traditional Name: mesylic acid; 1-methyl-4-[(5R)-3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Formula: C21H28N2O3S3 MolecularWeight: 452.65362

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)[C@@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O

InChI

InChI=1S/C20H24N2S2.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/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)/t18-;/m1./s1