1-bromo-3-(ethylsulfanyl)propane

• ChemBase ID: 283360
• Molecular Formular: C5H11BrS
• Molecular Mass: 183.10984
• Monoisotopic Mass: 181.97648335
• SMILES: S(CCCBr)CC
• Canonical SMILES: BrCCCSCC
• InChI: InChI=1S/C5H11BrS/c1-2-7-5-3-4-6/h2-5H2,1H3
• InChIKey: DIJPDNNMOKTSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12172046
• PubChem SID: 180668891
• PubChem CID: 13124164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2827764
• LogD (pH = 7.4): 2.2827764
• Log P: 2.2827764
• Molar Refractivity: 40.9309 cm^3
• Polarizability: 15.702434 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%