1-[(3-bromopropyl)sulfanyl]ethan-1-one

• ChemBase ID: 163032
• Molecular Formular: C5H9BrOS
• Molecular Mass: 197.09336
• Monoisotopic Mass: 195.95574791
• SMILES: C(CCSC(=O)C)Br
• Canonical SMILES: CC(=O)SCCCBr
• InChI: InChI=1S/C5H9BrOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
• InChIKey: HEVOPKKCJMPBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromopropyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3-bromopropyl)sulfanyl]ethanone
• Synonyms: Ethanethioic Acid S-(3-Bromopropyl) Ester; Thioacetic Acid S-(3-Bromopropyl) Ester; 3-Bromo-1-propanethiol Acetate

Database IDs

• CAS Number: 928-46-1
• PubChem SID: 162257167
• PubChem CID: 11788833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4833447
• LogD (pH = 7.4): 1.4833447
• Log P: 1.4833447
• Molar Refractivity: 40.9499 cm^3
• Polarizability: 15.918948 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686660

Used in the synthetic preparation of labeled nucleotides for use in RNA labeling.

REFERENCES

• Martin, A., et al.: Phys. Rev. Lett., 70, 218 (1993)
• Jaiswal, A., et al.: Langmuir, 19, 9043 (1993)