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

• ChemBase ID: 249474
• Molecular Formular: C8H14N2O2S
• Molecular Mass: 202.27396
• Monoisotopic Mass: 202.0775987
• SMILES: N1(C(=NCC1=O)S)CCCOCC
• Canonical SMILES: CCOCCCN1C(=NCC1=O)S
• InChI: InChI=1S/C8H14N2O2S/c1-2-12-5-3-4-10-7(11)6-9-8(10)13/h2-6H2,1H3,(H,9,13)
• InChIKey: PXWYBJMDYBFRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655834
• PubChem SID: 164305384
• PubChem CID: 4962413

CALCULATED PROPERTIES

• Acid pKa: 6.8038764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4538634
• LogD (pH = 7.4): -0.10787349
• Log P: 0.47636625
• Molar Refractivity: 53.249 cm^3
• Polarizability: 20.487411 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.311

Product Information

• Purity: 95%