3-(6-methanesulfinylhexyl)-1-(propan-2-yl)urea

• ChemBase ID: 187474
• Molecular Formular: C11H24N2O2S
• Molecular Mass: 248.38546
• Monoisotopic Mass: 248.15584902
• SMILES: C(=O)(NC(C)C)NCCCCCCS(=O)C
• Canonical SMILES: CC(NC(=O)NCCCCCCS(=O)C)C
• InChI: InChI=1S/C11H24N2O2S/c1-10(2)13-11(14)12-8-6-4-5-7-9-16(3)15/h10H,4-9H2,1-3H3,(H2,12,13,14)
• InChIKey: WUJKEABPANBOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methanesulfinylhexyl)-1-(propan-2-yl)urea
• IUPAC Traditional name: 1-isopropyl-3-(6-methanesulfinylhexyl)urea

Database IDs

• PubChem SID: 164243384
• PubChem CID: 541448

CALCULATED PROPERTIES

• Acid pKa: 15.000536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10384047
• LogD (pH = 7.4): -0.103840396
• Log P: -0.10384038
• Molar Refractivity: 69.544 cm^3
• Polarizability: 26.959888 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds