2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 81386
• Molecular Formular: C10H10N2OS2
• Molecular Mass: 238.3292
• Monoisotopic Mass: 238.02345495
• SMILES: [n+]1(c(cccc1)SCc1csc(n1)C)[O-]
• Canonical SMILES: Cc1scc(n1)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C10H10N2OS2/c1-8-11-9(6-14-8)7-15-10-4-2-3-5-12(10)13/h2-6H,7H2,1H3
• InChIKey: LJPXYHGQUDZEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD00099561
• PubChem SID: 162068505
• PubChem CID: 2777260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0057492
• LogD (pH = 7.4): 1.0069647
• Log P: 1.0069802
• Molar Refractivity: 63.4584 cm^3
• Polarizability: 23.948723 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true