1-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237617
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S1(=O)(=O)CC(n2ncc(c2)C=O)CC1
• Canonical SMILES: O=Cc1cnn(c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H10N2O3S/c11-5-7-3-9-10(4-7)8-1-2-14(12,13)6-8/h3-5,8H,1-2,6H2
• InChIKey: CYERWMRKRWRBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09928485
• PubChem SID: 164293527
• PubChem CID: 24690324

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1063269
• LogD (pH = 7.4): -1.1063085
• Log P: -1.1063082
• Molar Refractivity: 62.0964 cm^3
• Polarizability: 19.962072 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.587

Product Information

• Purity: 95%