3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 268396
• Molecular Formular: C11H12OS2
• Molecular Mass: 224.34238
• Monoisotopic Mass: 224.032957
• SMILES: C(=C(SC)SC)C(=O)c1ccccc1
• Canonical SMILES: CSC(=CC(=O)c1ccccc1)SC
• InChI: InChI=1S/C11H12OS2/c1-13-11(14-2)8-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: BKRQPGGEQSTJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00034120
• PubChem SID: 164324306
• PubChem CID: 280923

CALCULATED PROPERTIES

• Acid pKa: 13.630172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7759025
• LogD (pH = 7.4): 3.7759023
• Log P: 3.7759025
• Molar Refractivity: 75.9207 cm^3
• Polarizability: 25.515415 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%