2-chloro-1-{2,5-dimethyl-1-[3-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 234488
• Molecular Formular: C15H16ClNOS
• Molecular Mass: 293.81164
• Monoisotopic Mass: 293.06411282
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C15H16ClNOS/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
• InChIKey: NBSCADDANSFWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{2,5-dimethyl-1-[3-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{2,5-dimethyl-1-[3-(methylsulfanyl)phenyl]pyrrol-3-yl}ethanone
• Synonyms: 2-chloro-1-{2,5-dimethyl-1-[3-(methylthio)phenyl]-1H-pyrrol-3-yl}ethanone

Database IDs

• MDL Number: MFCD05270927
• PubChem SID: 164290398
• PubChem CID: 2104087

CALCULATED PROPERTIES

• Acid pKa: 15.31978
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1457
• LogD (pH = 7.4): 3.1457
• Log P: 3.1457
• Molar Refractivity: 94.0247 cm^3
• Polarizability: 32.274773 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.406

Product Information

• Purity: 95%