5-chloranyl-3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 5-chloranyl-3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 5-chloro-3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 5-chloro-3-ethyl-2-(ethylthio)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 5-chloro-3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 5-chloro-3-ethyl-2-(ethylthio)-1,3-benzothiazol-3-ium tosylate Formula: C18H20ClNO3S3 MolecularWeight: 430.0043

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C=C2)Cl)SCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)Cl)SCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C11H13ClNS2.C7H8O3S/c1-3-13-9-7-8(12)5-6-10(9)15-11(13)14-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1