Molecule ID: 196876

IUPAC Name: 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride

Description: The molecule is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.

SMILES: CC(=O)CSc1n(C)cc[n+]1C.[Cl-]

SELFIES: [C][C][=Branch1][C][=O][C][S][C][N][Branch1][C][C][C][=C][N+1][=Ring1][=Branch1][C].[Cl-1]

InChI: InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1

Molecular Properties:
- Polar Surface Area: 51.2 Ų
- LogP: nan