2-[(4-bromophenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 255031
• Molecular Formular: C12H14BrNOS
• Molecular Mass: 300.21466
• Monoisotopic Mass: 298.99794707
• SMILES: N1(C(=O)CSc2ccc(Br)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CSc1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNOS/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
• InChIKey: ADMBYKCGULEMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(4-bromophenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-{[(4-bromophenyl)thio]acetyl}pyrrolidine

Database IDs

• MDL Number: MFCD03156249
• PubChem SID: 164310941
• PubChem CID: 2351367

CALCULATED PROPERTIES

• Acid pKa: 18.848492
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.583072
• LogD (pH = 7.4): 2.583072
• Log P: 2.583072
• Molar Refractivity: 71.8285 cm^3
• Polarizability: 27.664215 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%