4-benzyl-1-(oxolan-2-ylmethyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 231766
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: N1(C(=NC(C1=O)Cc1ccccc1)S)CC1OCCC1
• Canonical SMILES: O=C1C(Cc2ccccc2)N=C(N1CC1CCCO1)S
• InChI: InChI=1S/C15H18N2O2S/c18-14-13(9-11-5-2-1-3-6-11)16-15(20)17(14)10-12-7-4-8-19-12/h1-3,5-6,12-13H,4,7-10H2,(H,16,20)
• InChIKey: XSSWEDXLBHLXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(oxolan-2-ylmethyl)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 5-benzyl-3-(oxolan-2-ylmethyl)-2-sulfanyl-5H-imidazol-4-one
• Synonyms: 5-Benzyl-2-mercapto-3-(tetrahydro-furan-2-ylmethyl)-3,5-dihydro-imidazol-4-one

Database IDs

• MDL Number: MFCD03982025
• PubChem SID: 164287676
• PubChem CID: 3835512

CALCULATED PROPERTIES

• Acid pKa: 6.7992845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7298055
• LogD (pH = 7.4): 2.1623127
• Log P: 2.7502537
• Molar Refractivity: 79.9591 cm^3
• Polarizability: 31.159298 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.883

Product Information

• Purity: 95%