6-tert-butyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 113551
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: n1c(cc(=O)[nH]c1S)C(C)(C)C
• Canonical SMILES: CC(c1nc(S)[nH]c(=O)c1)(C)C
• InChI: InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
• InChIKey: CRAATBUZPWCJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-tert-butyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 6-{tert}-butyl-2-mercaptopyrimidin-4(3{H})-one

Database IDs

• MDL Number: MFCD03731171
• PubChem SID: 162098014
• PubChem CID: 737911

CALCULATED PROPERTIES

• Acid pKa: 6.8341646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9271721
• LogD (pH = 7.4): 1.3771691
• Log P: 1.9453963
• Molar Refractivity: 51.8308 cm^3
• Polarizability: 19.521603 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.614

Product Information

• Purity: 95+%