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

• ChemBase ID: 249475
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: N1(C(=NCC1=O)S)CC1OCCC1
• Canonical SMILES: O=C1CN=C(N1CC1CCCO1)S
• InChI: InChI=1S/C8H12N2O2S/c11-7-4-9-8(13)10(7)5-6-2-1-3-12-6/h6H,1-5H2,(H,9,13)
• InChIKey: XSNMYHHIRQHEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422804
• PubChem SID: 164305385
• PubChem CID: 4962414

CALCULATED PROPERTIES

• Acid pKa: 6.7248445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50023854
• LogD (pH = 7.4): -0.104879305
• Log P: 0.5251631
• Molar Refractivity: 50.8462 cm^3
• Polarizability: 19.774162 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%