1-(3-methoxyphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-4-one

• ChemBase ID: 253489
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: N1=C(N(c2cc(OC)ccc2)CC1=O)S
• Canonical SMILES: COc1cccc(c1)N1CC(=O)N=C1S
• InChI: InChI=1S/C10H10N2O2S/c1-14-8-4-2-3-7(5-8)12-6-9(13)11-10(12)15/h2-5H,6H2,1H3,(H,11,13,15)
• InChIKey: OJMVUARJJDRTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-4-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 2-mercapto-1-(3-methoxyphenyl)-1,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD09040540
• PubChem SID: 164309399
• PubChem CID: 16227851

CALCULATED PROPERTIES

• Acid pKa: 5.970038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3322188
• LogD (pH = 7.4): -0.4895909
• Log P: 1.4616246
• Molar Refractivity: 59.7512 cm^3
• Polarizability: 22.677921 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%