3-(1,3-dithian-2-ylidene)pentane-2,4-dione

• ChemBase ID: 258139
• Molecular Formular: C9H12O2S2
• Molecular Mass: 216.32038
• Monoisotopic Mass: 216.02787162
• SMILES: C(=C1SCCCS1)(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(=C1SCCCS1)C(=O)C
• InChI: InChI=1S/C9H12O2S2/c1-6(10)8(7(2)11)9-12-4-3-5-13-9/h3-5H2,1-2H3
• InChIKey: PGPIRMKKHQOWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dithian-2-ylidene)pentane-2,4-dione
• IUPAC Traditional name: 3-(1,3-dithian-2-ylidene)pentane-2,4-dione
• Synonyms: 3-(1,3-dithian-2-ylidene)pentane-2,4-dione

Database IDs

• MDL Number: MFCD01096981
• PubChem SID: 164314049
• PubChem CID: 681994

CALCULATED PROPERTIES

• Acid pKa: 17.672598
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9490365
• LogD (pH = 7.4): 1.9490365
• Log P: 1.9490365
• Molar Refractivity: 68.2749 cm^3
• Polarizability: 22.654093 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%