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

• ChemBase ID: 254260
• Molecular Formular: C10H18BrNO3S
• Molecular Mass: 312.22382
• Monoisotopic Mass: 311.01907644
• SMILES: S1(=O)(=O)CC(NC(=O)C(Br)C(C)C)(CC1)C
• Canonical SMILES: CC(C(C(=O)NC1(C)CCS(=O)(=O)C1)Br)C
• InChI: InChI=1S/C10H18BrNO3S/c1-7(2)8(11)9(13)12-10(3)4-5-16(14,15)6-10/h7-8H,4-6H2,1-3H3,(H,12,13)
• InChIKey: BSUQNEMTHJYVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12147845
• PubChem SID: 164310170
• PubChem CID: 43425779

CALCULATED PROPERTIES

• Acid pKa: 11.6092205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43314627
• LogD (pH = 7.4): 0.43312278
• Log P: 0.43314657
• Molar Refractivity: 65.778 cm^3
• Polarizability: 26.692915 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%