2-{[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81249
• Molecular Formular: C11H7Cl2NO2S2
• Molecular Mass: 320.21478
• Monoisotopic Mass: 318.92952583
• SMILES: s1c(c(cc1Cl)C(=O)CSc1[n+](cccc1)[O-])Cl
• Canonical SMILES: Clc1sc(c(c1)C(=O)CSc1cccc[n+]1[O-])Cl
• InChI: InChI=1S/C11H7Cl2NO2S2/c12-9-5-7(11(13)18-9)8(15)6-17-10-3-1-2-4-14(10)16/h1-5H,6H2
• InChIKey: KZORMSKZMMHUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[2-(2,5-dichloro-3-thienyl)-2-oxoethyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD00104739
• PubChem SID: 162068368
• PubChem CID: 2777113

CALCULATED PROPERTIES

• Acid pKa: 13.611191
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9719226
• LogD (pH = 7.4): 2.971923
• Log P: 2.9719234
• Molar Refractivity: 74.6558 cm^3
• Polarizability: 28.969826 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true