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

• ChemBase ID: 82458
• Molecular Formular: C8H12O2S2
• Molecular Mass: 204.30968
• Monoisotopic Mass: 204.02787162
• SMILES: O=C(C(=C(SC)SC)C(=O)C)C
• Canonical SMILES: CSC(=C(C(=O)C)C(=O)C)SC
• InChI: InChI=1S/C8H12O2S2/c1-5(9)7(6(2)10)8(11-3)12-4/h1-4H3
• InChIKey: XWXZIOSTOJKWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(methylsulfanyl)methylidene]pentane-2,4-dione
• IUPAC Traditional name: 3-[bis(methylsulfanyl)methylidene]pentane-2,4-dione
• Synonyms: 3-[Bis(methylsulphanyl)methylidene]pentane-2,4-dione; 3-[Bis(methylthio)methylene]pentane-2,4-dione

Database IDs

• CAS Number: 15908-50-6
• MDL Number: MFCD00067944
• PubChem SID: 162069577
• PubChem CID: 2778593

CALCULATED PROPERTIES

• Acid pKa: 17.674366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2681577
• LogD (pH = 7.4): 2.2681577
• Log P: 2.2681577
• Molar Refractivity: 65.2801 cm^3
• Polarizability: 21.53752 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant