4-methylbenzenesulfonate; 3-methyl-1,3-benzothiazol-3-ium-2-carbothialdehyde

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-1,3-benzothiazol-3-ium-2-carbothialdehyde Openeye Name: 4-methylbenzenesulfonate; 3-methyl-1,3-benzothiazol-3-ium-2-carbothialdehyde CAS Name: 4-methylbenzenesulfonate; 3-methyl-1,3-benzothiazol-3-ium-2-carbothioaldehyde IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-1,3-benzothiazol-3-ium-2-carbothialdehyde Traditional Name: 3-methyl-1,3-benzothiazol-3-ium-2-carbothialdehyde tosylate Formula: C16H15NO3S3 MolecularWeight: 365.4902

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H8NS2.C7H8O3S/c1-10-7-4-2-3-5-8(7)12-9(10)6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1