4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 3-methyl-2-(methylthio)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-2-(methylthio)-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium tosylate Formula: C16H21NO3S3 MolecularWeight: 371.53784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1CCCC2)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1CCCC2)SC

InChI

InChI=1S/C9H14NS2.C7H8O3S/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1