3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-5-methoxy-2-methyl-6-(methylthio)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-5-methoxy-2-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-5-methoxy-2-methyl-6-(methylthio)-1,3-benzothiazol-3-ium tosylate Formula: C19H23NO4S3 MolecularWeight: 425.58522

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC(=C(C=C21)OC)SC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC(=C(C=C21)OC)SC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H16NOS2.C7H8O3S/c1-5-13-8(2)16-11-7-12(15-4)10(14-3)6-9(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,5H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1