1-(2-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

• ChemBase ID: 278735
• Molecular Formular: C12H14OS2
• Molecular Mass: 238.36896
• Monoisotopic Mass: 238.04860707
• SMILES: C(=C(SC)SC)C(=O)c1c(C)cccc1
• Canonical SMILES: CSC(=CC(=O)c1ccccc1C)SC
• InChI: InChI=1S/C12H14OS2/c1-9-6-4-5-7-10(9)11(13)8-12(14-2)15-3/h4-8H,1-3H3
• InChIKey: NAJBKHJRXPYTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• Synonyms: 1-(2-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD08703718
• PubChem SID: 164334645
• PubChem CID: 12340503

CALCULATED PROPERTIES

• Acid pKa: 13.735383
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.289324
• LogD (pH = 7.4): 4.289324
• Log P: 4.289324
• Molar Refractivity: 80.9619 cm^3
• Polarizability: 27.282331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%