5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 133236
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)CO
• Canonical SMILES: OCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C10H10N2O2S/c13-6-8-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5,8,13H,6H2,(H,11,15)
• InChIKey: HRXXSWPUYDARQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-(hydroxymethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-serine

Database IDs

• CAS Number: 5789-22-0
• EC Number: 227-322-6
• MDL Number: MFCD00038426
• PubChem SID: 162227513; 24898328
• PubChem CID: 3034588

CALCULATED PROPERTIES

• Acid pKa: 11.570972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8431375
• LogD (pH = 7.4): 0.8431089
• Log P: 0.8431379
• Molar Refractivity: 59.7489 cm^3
• Polarizability: 23.360733 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C