3-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 237841
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)C1CS(=O)(=O)CC1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C12H16ClNO3S/c1-8-5-11(12(15)6-13)9(2)14(8)10-3-4-18(16,17)7-10/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: ASJUFHKRTIOKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 2-chloro-1-[1-(1,1-dioxidotetrahydrothien-3-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06347503
• PubChem SID: 164293751
• PubChem CID: 3555174

CALCULATED PROPERTIES

• Acid pKa: 15.355261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5510036
• LogD (pH = 7.4): 0.5510036
• Log P: 0.5510036
• Molar Refractivity: 71.7199 cm^3
• Polarizability: 28.023691 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.273

Product Information

• Purity: 95%