1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 77432
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: n1c(C)c(c(n1C1CS(=O)(=O)CC1)C)C=O
• Canonical SMILES: O=Cc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: DSQPOUMYQKHAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde; 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 3,5-Dimethyl-1-(1,1-dioxotetrahydrothiophen-3-yl)-1H-pyrazole-4-carboxaldehyde; 1-(1,1-dioxidotetrahydrothien-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde; 1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 955043-57-9
• MDL Number: MFCD06655305
• PubChem SID: 162042304
• PubChem CID: 4961852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7759904
• LogD (pH = 7.4): -0.7753844
• Log P: -0.7753767
• Molar Refractivity: 71.8376 cm^3
• Polarizability: 23.458813 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -0.793

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%