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

• ChemBase ID: 233678
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: n1(c(c(c(n1)C)C=O)Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3
• InChIKey: YKTNSBLXXKIXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 885-44-9
• MDL Number: MFCD05262939
• PubChem SID: 164289588
• PubChem CID: 3482949

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.65596193
• LogD (pH = 7.4): -0.65588367
• Log P: -0.65588266
• Molar Refractivity: 71.4938 cm^3
• Polarizability: 23.707779 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.321

Product Information

• Purity: 95%