3-[3-methyl-2-(2-oxidanylidenepropylsulfanyl)imidazol-3-ium-1-yl]propanamide; tris(fluoranyl)methanesulfonate

Systemtic Name: 3-[3-methyl-2-(2-oxidanylidenepropylsulfanyl)imidazol-3-ium-1-yl]propanamide; tris(fluoranyl)methanesulfonate Openeye Name: 3-(2-acetonylsulfanyl-3-methyl-imidazol-3-ium-1-yl)propanamide; trifluoromethanesulfonate CAS Name: 3-[3-methyl-2-(2-oxopropylthio)-1-imidazol-3-iumyl]propanamide; trifluoromethanesulfonate IUPAC Name: 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanamide; trifluoromethanesulfonate Traditional Name: 3-[2-(acetonylthio)-3-methyl-imidazol-3-ium-1-yl]propionamide triflate Formula: C11H16F3N3O5S2 MolecularWeight: 391.38705

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CSC1=[N+](C=CN1CCC(=O)N)C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC(=O)CSC1=[N+](C=CN1CCC(=O)N)C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C10H15N3O2S.CHF3O3S/c1-8(14)7-16-10-12(2)5-6-13(10)4-3-9(11)15;2-1(3,4)8(5,6)7/h5-6H,3-4,7H2,1-2H3,(H-,11,15);(H,5,6,7)