4-methylbenzenesulfonate; 2-(pyrimidin-1-ium-4-ylmethylsulfanyl)ethanol

Systemtic Name: 4-methylbenzenesulfonate; 2-(pyrimidin-1-ium-4-ylmethylsulfanyl)ethanol Openeye Name: 4-methylbenzenesulfonate; 2-(pyrimidin-1-ium-4-ylmethylsulfanyl)ethanol CAS Name: 4-methylbenzenesulfonate; 2-(4-pyrimidin-1-iumylmethylthio)ethanol IUPAC Name: 4-methylbenzenesulfonate; 2-(pyrimidin-1-ium-4-ylmethylsulfanyl)ethanol Traditional Name: 2-(pyrimidin-1-ium-4-ylmethylthio)ethanol tosylate Formula: C14H18N2O4S2 MolecularWeight: 342.43372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=C[NH+]=CN=C1CSCCO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=C[NH+]=CN=C1CSCCO

InChI

InChI=1S/C7H10N2OS.C7H8O3S/c10-3-4-11-5-7-1-2-8-6-9-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,6,10H,3-5H2;2-5H,1H3,(H,8,9,10)