3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 232559
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: N1(C(=O)CC(=N1)C)C1CS(=O)(=O)CC1
• Canonical SMILES: CC1=NN(C(=O)C1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H12N2O3S/c1-6-4-8(11)10(9-6)7-2-3-14(12,13)5-7/h7H,2-5H2,1H3
• InChIKey: RXNSNOWZALAJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(1,1-dioxidotetrahydrothien-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 881-38-9
• MDL Number: MFCD02695541
• PubChem SID: 164288469
• PubChem CID: 3821901

CALCULATED PROPERTIES

• Acid pKa: 12.816765
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3511808
• LogD (pH = 7.4): -1.3511759
• Log P: -1.3511742
• Molar Refractivity: 50.2659 cm^3
• Polarizability: 20.240854 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -2.086

Product Information

• Purity: 95%