3-(pyrimidin-2-ylsulfanyl)pentane-2,4-dione

• ChemBase ID: 86589
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: S(c1ncccn1)C(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)Sc1ncccn1
• InChI: InChI=1S/C9H10N2O2S/c1-6(12)8(7(2)13)14-9-10-4-3-5-11-9/h3-5,8H,1-2H3
• InChIKey: PFADKNBSIBFUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-ylsulfanyl)pentane-2,4-dione
• IUPAC Traditional name: 3-(pyrimidin-2-ylsulfanyl)pentane-2,4-dione
• Synonyms: 3-(pyrimidin-2-ylthio)pentane-2,4-dione

Database IDs

• CAS Number: 175277-25-5
• MDL Number: MFCD00178515
• PubChem SID: 162073705
• PubChem CID: 2745219

CALCULATED PROPERTIES

• Acid pKa: 7.1702414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.167722
• LogD (pH = 7.4): 0.7465498
• Log P: 1.1769571
• Molar Refractivity: 54.7417 cm^3
• Polarizability: 21.003849 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%