2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 85997
• Molecular Formular: C14H11N3OS2
• Molecular Mass: 301.38664
• Monoisotopic Mass: 301.03435399
• SMILES: [n+]1(ccccc1SCc1ccc(cc1)c1ncns1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1SCc1ccc(cc1)c1ncns1
• InChI: InChI=1S/C14H11N3OS2/c18-17-8-2-1-3-13(17)19-9-11-4-6-12(7-5-11)14-15-10-16-20-14/h1-8,10H,9H2
• InChIKey: GKKWGFUFDXOBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({[4-(1,2,4-thiadiazol-5-yl)phenyl]methyl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-{[4-(1,2,4-thiadiazol-5-yl)benzyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01567061
• PubChem SID: 162073113
• PubChem CID: 625004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7357728
• LogD (pH = 7.4): 2.7357757
• Log P: 2.7357757
• Molar Refractivity: 94.3564 cm^3
• Polarizability: 31.588577 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true