1-bromo-3-(methylsulfanyl)propane

• ChemBase ID: 279276
• Molecular Formular: C4H9BrS
• Molecular Mass: 169.08326
• Monoisotopic Mass: 167.96083329
• SMILES: S(CCCBr)C
• Canonical SMILES: CSCCCBr
• InChI: InChI=1S/C4H9BrS/c1-6-4-2-3-5/h2-4H2,1H3
• InChIKey: GNHPNQQIVWCDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(methylsulfanyl)propane
• IUPAC Traditional name: 1-bromo-3-(methylsulfanyl)propane
• Synonyms: 1-bromo-3-(methylsulfanyl)propane

Database IDs

• MDL Number: MFCD12779526
• PubChem SID: 164335186
• PubChem CID: 11446563

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0297463
• LogD (pH = 7.4): 2.0297463
• Log P: 2.0297463
• Molar Refractivity: 36.1331 cm^3
• Polarizability: 13.894264 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%