methanesulfonate; 1-pyridin-1-ium-1-ylpropane-2-thiol; 2-pyridin-1-ium-1-ylpropane-1-thiol

Systemtic Name: methanesulfonate; 1-pyridin-1-ium-1-ylpropane-2-thiol; 2-pyridin-1-ium-1-ylpropane-1-thiol Openeye Name: methanesulfonate; 1-pyridin-1-ium-1-ylpropane-2-thiol; 2-pyridin-1-ium-1-ylpropane-1-thiol CAS Name: methanesulfonate; 1-(1-pyridin-1-iumyl)-2-propanethiol; 2-(1-pyridin-1-iumyl)-1-propanethiol IUPAC Name: methanesulfonate; 1-pyridin-1-ium-1-ylpropane-2-thiol; 2-pyridin-1-ium-1-ylpropane-1-thiol Traditional Name: 1-pyridin-1-ium-1-ylpropane-2-thiol; 2-pyridin-1-ium-1-ylpropane-1-thiol; dimesylate Formula: C18H30N2O6S4 MolecularWeight: 498.7006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[N+]1=CC=CC=C1)S.CC(CS)[N+]1=CC=CC=C1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Isomeric SMILES

CC(C[N+]1=CC=CC=C1)S.CC(CS)[N+]1=CC=CC=C1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

InChI

InChI=1S/2C8H11NS.2CH4O3S/c1-8(7-10)9-5-3-2-4-6-9;1-8(10)7-9-5-3-2-4-6-9;2*1-5(2,3)4/h2*2-6,8H,7H2,1H3;2*1H3,(H,2,3,4)