1-[1-carboxy-3-(methylsulfanyl)propyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122473
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: [n+]1(cn(c(c1C)C)C(C(=O)O)CCSC)[O-]
• Canonical SMILES: CSCCC(n1c[n+](c(c1C)C)[O-])C(=O)O
• InChI: InChI=1S/C10H16N2O3S/c1-7-8(2)12(15)6-11(7)9(10(13)14)4-5-16-3/h6,9H,4-5H2,1-3H3,(H,13,14)
• InChIKey: VSFLHMWGTMRKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-carboxy-3-(methylsulfanyl)propyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-[1-carboxy-3-(methylsulfanyl)propyl]-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: 1-(1-carboxy-3-(methylthio)propyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162216826
• PubChem CID: 5081757

CALCULATED PROPERTIES

• Acid pKa: 3.8062882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35073945
• LogD (pH = 7.4): -1.9138756
• Log P: 1.3458074
• Molar Refractivity: 64.2904 cm^3
• Polarizability: 23.993454 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true