3-ethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate; hydrate

Systemtic Name: 3-ethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate; hydrate Openeye Name: 3-ethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate; hydrate CAS Name: 3-ethyl-2-(methylthio)-1,3-benzothiazol-3-ium; methyl sulfate; hydrate IUPAC Name: 3-ethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate; hydrate Traditional Name: 3-ethyl-2-(methylthio)-1,3-benzothiazol-3-ium; methyl sulfate; hydrate Formula: C11H17NO5S3 MolecularWeight: 339.45138

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)SC.COS(=O)(=O)[O-].O

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)SC.COS(=O)(=O)[O-].O

InChI

InChI=1S/C10H12NS2.CH4O4S.H2O/c1-3-11-8-6-4-5-7-9(8)13-10(11)12-2;1-5-6(2,3)4;/h4-7H,3H2,1-2H3;1H3,(H,2,3,4);1H2/q+1;;/p-1