4-(bromomethyl)-4-[(methylsulfanyl)methyl]oxane

• ChemBase ID: 243567
• Molecular Formular: C8H15BrOS
• Molecular Mass: 239.1731
• Monoisotopic Mass: 238.0026981
• SMILES: C1(CSC)(CBr)CCOCC1
• Canonical SMILES: CSCC1(CBr)CCOCC1
• InChI: InChI=1S/C8H15BrOS/c1-11-7-8(6-9)2-4-10-5-3-8/h2-7H2,1H3
• InChIKey: SQRLJOYSVVUYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-4-[(methylsulfanyl)methyl]oxane
• IUPAC Traditional name: 4-(bromomethyl)-4-[(methylsulfanyl)methyl]oxane
• Synonyms: 4-(bromomethyl)-4-[(methylsulfanyl)methyl]oxane

Database IDs

• MDL Number: MFCD21134130
• PubChem SID: 164299477
• PubChem CID: 65004846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1789052
• LogD (pH = 7.4): 2.1789052
• Log P: 2.1789052
• Molar Refractivity: 54.4417 cm^3
• Polarizability: 21.205828 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.615

Product Information

• Purity: 95%