4-methylbenzenesulfonate; 3-(pyrimidin-1-ium-4-ylmethylsulfanyl)butan-2-ol

Systemtic Name: 4-methylbenzenesulfonate; 3-(pyrimidin-1-ium-4-ylmethylsulfanyl)butan-2-ol Openeye Name: 4-methylbenzenesulfonate; 3-(pyrimidin-1-ium-4-ylmethylsulfanyl)butan-2-ol CAS Name: 4-methylbenzenesulfonate; 3-(4-pyrimidin-1-iumylmethylthio)-2-butanol IUPAC Name: 4-methylbenzenesulfonate; 3-(pyrimidin-1-ium-4-ylmethylsulfanyl)butan-2-ol Traditional Name: 3-(pyrimidin-1-ium-4-ylmethylthio)butan-2-ol tosylate Formula: C16H22N2O4S2 MolecularWeight: 370.48688

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C(C)SCC1=NC=[NH+]C=C1)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C(C)SCC1=NC=[NH+]C=C1)O

InChI

InChI=1S/C9H14N2OS.C7H8O3S/c1-7(12)8(2)13-5-9-3-4-10-6-11-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6-8,12H,5H2,1-2H3;2-5H,1H3,(H,8,9,10)