methanesulfonic acid; (2-methyl-8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-4-yl)methanediol

Systemtic Name: methanesulfonic acid; (2-methyl-8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-4-yl)methanediol Openeye Name: methanesulfonic acid; (2-methyl-8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-4-yl)methanediol CAS Name: methanesulfonic acid; [2-methyl-8-(methylthio)-3,4-dihydro-1H-isoquinolin-4-yl]methanediol IUPAC Name: methanesulfonic acid; (2-methyl-8-methylsulfanyl-3,4-dihydro-1H-isoquinolin-4-yl)methanediol Traditional Name: mesylic acid; [2-methyl-8-(methylthio)-3,4-dihydro-1H-isoquinolin-4-yl]methanediol Formula: C13H21NO5S2 MolecularWeight: 335.43954

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC(C2=C(C1)C(=CC=C2)SC)C(O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CC(C2=C(C1)C(=CC=C2)SC)C(O)O.CS(=O)(=O)O

InChI

InChI=1S/C12H17NO2S.CH4O3S/c1-13-6-9-8(10(7-13)12(14)15)4-3-5-11(9)16-2;1-5(2,3)4/h3-5,10,12,14-15H,6-7H2,1-2H3;1H3,(H,2,3,4)