3-(2-hydroxy-1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 41669
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: N1(C(=S)NCC1=O)C(c1ccccc1)CO
• Canonical SMILES: OCC(N1C(=S)NCC1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O2S/c14-7-9(8-4-2-1-3-5-8)13-10(15)6-12-11(13)16/h1-5,9,14H,6-7H2,(H,12,16)
• InChIKey: FURQFDBXKBROJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(2-hydroxy-1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(2-Hydroxy-1-phenylethyl)-2-thioxotetrahydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD01316095
• PubChem SID: 162046432
• PubChem CID: 2764062

CALCULATED PROPERTIES

• Acid pKa: 10.975665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7574096
• LogD (pH = 7.4): 0.757297
• Log P: 0.75746334
• Molar Refractivity: 64.5088 cm^3
• Polarizability: 25.207142 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%