5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 134411
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: CN1C(=O)C(NC1=S)Cc1ccc(cc1)O
• Canonical SMILES: CN1C(=S)NC(C1=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H12N2O2S/c1-13-10(15)9(12-11(13)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,12,16)
• InChIKey: VYIBESPZQFAJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-[(4-hydroxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: MTH-DL-Tyrosine

Database IDs

• CAS Number: 886-26-0
• MDL Number: MFCD00057191
• PubChem SID: 24897078; 162228687
• PubChem CID: 3839589

CALCULATED PROPERTIES

• Acid pKa: 9.492148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5848039
• LogD (pH = 7.4): 1.5813695
• Log P: 1.5848504
• Molar Refractivity: 65.0275 cm^3
• Polarizability: 25.19367 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: 2-8°C