1-[4-(propan-2-ylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 270283
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: C(=O)(c1ccc(SC(C)C)cc1)C
• Canonical SMILES: CC(Sc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C11H14OS/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-8H,1-3H3
• InChIKey: WTTFHZPZGUCXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-ylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(isopropylsulfanyl)phenyl]ethanone
• Synonyms: 1-[4-(propan-2-ylsulfanyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12798241
• PubChem SID: 164326193
• PubChem CID: 12340442

CALCULATED PROPERTIES

• Acid pKa: 16.09191
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7249374
• LogD (pH = 7.4): 2.7249374
• Log P: 2.7249374
• Molar Refractivity: 58.4855 cm^3
• Polarizability: 22.64374 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%