2-bromo-N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methylbutanamide

• ChemBase ID: 254239
• Molecular Formular: C9H16BrNO3S
• Molecular Mass: 298.19724
• Monoisotopic Mass: 297.00342638
• SMILES: S1(=O)(=O)CC(NC(=O)C(Br)C(C)C)CC1
• Canonical SMILES: CC(C(C(=O)NC1CCS(=O)(=O)C1)Br)C
• InChI: InChI=1S/C9H16BrNO3S/c1-6(2)8(10)9(12)11-7-3-4-15(13,14)5-7/h6-8H,3-5H2,1-2H3,(H,11,12)
• InChIKey: XBNZHZZZSRVSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09935182
• PubChem SID: 164310149
• PubChem CID: 24696517

CALCULATED PROPERTIES

• Acid pKa: 12.69665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15256986
• LogD (pH = 7.4): 0.15256794
• Log P: 0.15256989
• Molar Refractivity: 61.1398 cm^3
• Polarizability: 24.88959 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%