1-[4-(cyclopentylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 255977
• Molecular Formular: C13H16OS
• Molecular Mass: 220.33054
• Monoisotopic Mass: 220.09218613
• SMILES: C(=O)(c1ccc(SC2CCCC2)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)SC1CCCC1
• InChI: InChI=1S/C13H16OS/c1-10(14)11-6-8-13(9-7-11)15-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3
• InChIKey: XRUZQKHJPWFGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopentylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclopentylsulfanyl)phenyl]ethanone
• Synonyms: 1-[4-(cyclopentylthio)phenyl]ethanone

Database IDs

• MDL Number: MFCD10686698
• PubChem SID: 164311887
• PubChem CID: 25312490

CALCULATED PROPERTIES

• Acid pKa: 16.09111
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3062563
• LogD (pH = 7.4): 3.3062563
• Log P: 3.3062563
• Molar Refractivity: 65.7313 cm^3
• Polarizability: 25.598234 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.714

Product Information

• Purity: 95%