3-[(methylsulfanyl)methyl]pentane-2,4-dione

• ChemBase ID: 81231
• Molecular Formular: C7H12O2S
• Molecular Mass: 160.23398
• Monoisotopic Mass: 160.05580062
• SMILES: O=C(C(C(=O)C)CSC)C
• Canonical SMILES: CSCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C7H12O2S/c1-5(8)7(4-10-3)6(2)9/h7H,4H2,1-3H3
• InChIKey: SYNOVGSBLUVTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]pentane-2,4-dione
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]pentane-2,4-dione
• Synonyms: 3-[(Methylthio)methyl]pentane-2,4-dione; 3-[(Methylsulphanyl)methyl]pentane-2,4-dione

Database IDs

• MDL Number: MFCD00052411
• PubChem SID: 162068350
• PubChem CID: 2777092

CALCULATED PROPERTIES

• Acid pKa: 3.385771
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5802121
• LogD (pH = 7.4): -0.865254
• Log P: 1.2287275
• Molar Refractivity: 43.1188 cm^3
• Polarizability: 16.839724 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful