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

• ChemBase ID: 81350
• Molecular Formular: C10H7Cl2NOS2
• Molecular Mass: 292.20468
• Monoisotopic Mass: 290.93461121
• SMILES: s1c(c(cc1Cl)CSc1cccc[n+]1[O-])Cl
• Canonical SMILES: Clc1sc(c(c1)CSc1cccc[n+]1[O-])Cl
• InChI: InChI=1S/C10H7Cl2NOS2/c11-8-5-7(10(12)16-8)6-15-9-3-1-2-4-13(9)14/h1-5H,6H2
• InChIKey: NRWTXDKJZDIDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01570038
• PubChem SID: 162068469
• PubChem CID: 2777221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.671729
• LogD (pH = 7.4): 3.67173
• Log P: 3.67173
• Molar Refractivity: 69.2683 cm^3
• Polarizability: 26.993992 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true