3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-5,6-bis(methylthio)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-5,6-bis(methylthio)-1,3-benzothiazol-3-ium tosylate Formula: C18H21NO3S4 MolecularWeight: 427.62424

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CSC2=CC(=C(C=C21)SC)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CSC2=CC(=C(C=C21)SC)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C11H14NS3.C7H8O3S/c1-4-12-7-15-9-6-11(14-3)10(13-2)5-8(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1