4-(bromomethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 243608
• Molecular Formular: C6H11BrO2S
• Molecular Mass: 227.11934
• Monoisotopic Mass: 225.96631259
• SMILES: S1(=O)(=O)CCC(CC1)CBr
• Canonical SMILES: BrCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H11BrO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5H2
• InChIKey: WGWWKSLWIAUDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(bromomethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 4-(bromomethyl)-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD21776126
• PubChem SID: 164299518
• PubChem CID: 66469853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32215416
• LogD (pH = 7.4): 0.32215416
• Log P: 0.32215416
• Molar Refractivity: 44.9438 cm^3
• Polarizability: 18.12517 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%