4-(phenylsulfanyl)butan-2-one

• ChemBase ID: 110995
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: CC(=O)CCSc1ccccc1
• Canonical SMILES: CC(=O)CCSc1ccccc1
• InChI: InChI=1S/C10H12OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: AMQQWFLSHDKPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)butan-2-one
• IUPAC Traditional name: 4-(phenylsulfanyl)butan-2-one
• Synonyms: 4-(phenylthio)butan-2-one; 4-(PHENYLTHIO)-2-BUTANONE

Database IDs

• CAS Number: 6110-01-6
• MDL Number: MFCD00026268
• PubChem SID: 162096042
• PubChem CID: 239872

CALCULATED PROPERTIES

• Acid pKa: 19.189688
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5423067
• LogD (pH = 7.4): 2.5423067
• Log P: 2.5423067
• Molar Refractivity: 53.2012 cm^3
• Polarizability: 20.819767 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217355

MP Biomedicals Rare Chemical collection