3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium; methanesulfonate

Systemtic Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium; methanesulfonate Openeye Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium; methanesulfonate CAS Name: 3-ethyl-5-methoxy-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium; methanesulfonate IUPAC Name: 3-ethyl-5-methoxy-2-[(E)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium; methanesulfonate Traditional Name: 3-ethyl-5-methoxy-2-[(E)-2-(methylthio)but-1-enyl]-1,3-benzothiazol-3-ium mesylate Formula: C16H23NO4S3 MolecularWeight: 389.55312

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CC)SC.CS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)OC)CC)/SC.CS(=O)(=O)[O-]

InChI

InChI=1S/C15H20NOS2.CH4O3S/c1-5-12(18-4)10-15-16(6-2)13-9-11(17-3)7-8-14(13)19-15;1-5(2,3)4/h7-10H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b12-10+;