3,3-dimethyl-1-(methylsulfanyl)butan-2-one

• ChemBase ID: 286427
• Molecular Formular: C7H14OS
• Molecular Mass: 146.25046
• Monoisotopic Mass: 146.07653607
• SMILES: C(=O)(C(C)(C)C)CSC
• Canonical SMILES: CSCC(=O)C(C)(C)C
• InChI: InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3
• InChIKey: MHHUUPYWCAKNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one
• Synonyms: 3,3-dimethyl-1-(methylsulfanyl)butan-2-one

Database IDs

• MDL Number: MFCD12819482
• PubChem SID: 180671958
• PubChem CID: 170168

CALCULATED PROPERTIES

• Acid pKa: 18.6427
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5193908
• LogD (pH = 7.4): 2.5193908
• Log P: 2.5193908
• Molar Refractivity: 42.3774 cm^3
• Polarizability: 16.75711 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%