2-[(6-chloro-4-oxo-3,4-dihydro-2H-1-benzothiopyran-3-yl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 85923
• Molecular Formular: C14H10ClNO2S2
• Molecular Mass: 323.8177
• Monoisotopic Mass: 322.98414825
• SMILES: [n+]1(ccccc1SC1C(=O)c2cc(ccc2SC1)Cl)[O-]
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C(CS2)Sc1cccc[n+]1[O-]
• InChI: InChI=1S/C14H10ClNO2S2/c15-9-4-5-11-10(7-9)14(17)12(8-19-11)20-13-3-1-2-6-16(13)18/h1-7,12H,8H2
• InChIKey: JSJWMVOUAUORKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-4-oxo-3,4-dihydro-2H-1-benzothiopyran-3-yl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(6-chloro-4-oxo-2,3-dihydro-1-benzothiopyran-3-yl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-[(6-chloro-4-oxo-3,4-dihydro-2H-1-benzothiopyran-3-yl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD01567037
• PubChem SID: 162073039
• PubChem CID: 574112

CALCULATED PROPERTIES

• Acid pKa: 13.714533
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.664407
• LogD (pH = 7.4): 2.6644075
• Log P: 2.6644077
• Molar Refractivity: 85.1638 cm^3
• Polarizability: 32.336266 Å^3
• Polar Surface Area: 42.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true