4-(2-methylpropyl)-1-[(2S)-1-methylsulfanylpropan-2-yl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(2-methylpropyl)-1-[(2S)-1-methylsulfanylpropan-2-yl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-isobutyl-1-[(1S)-1-methyl-2-methylsulfanyl-ethyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(2-methylpropyl)-1-[(2S)-1-(methylthio)propan-2-yl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(2-methylpropyl)-1-[(2S)-1-methylsulfanylpropan-2-yl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-isobutyl-1-[(1S)-1-methyl-2-(methylthio)ethyl]-1,4-diazepan-1-ium-5-one Formula: C13H27N2OS+ MolecularWeight: 259.43128

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)C(C)CSC

Isomeric SMILES

C[C@@H](CSC)[NH+]1CCC(=O)N(CC1)CC(C)C

InChI

InChI=1S/C13H26N2OS/c1-11(2)9-15-8-7-14(6-5-13(15)16)12(3)10-17-4/h11-12H,5-10H2,1-4H3/p+1/t12-/m0/s1