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

• ChemBase ID: 249640
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: N1(C(=NCC1=O)S)Cc1occc1
• Canonical SMILES: O=C1CN=C(N1Cc1ccco1)S
• InChI: InChI=1S/C8H8N2O2S/c11-7-4-9-8(13)10(7)5-6-2-1-3-12-6/h1-3H,4-5H2,(H,9,13)
• InChIKey: OZBUFJLQIGRHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00105566
• PubChem SID: 164305550
• PubChem CID: 2726777

CALCULATED PROPERTIES

• Acid pKa: 6.3754783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8411798
• LogD (pH = 7.4): 0.07365723
• Log P: 0.8912938
• Molar Refractivity: 49.595 cm^3
• Polarizability: 18.904509 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%