2-sulfanylidene-1,2-dihydropyridine-3-carbaldehyde

• ChemBase ID: 799111
• Molecular Formular: C6H5NOS
• Molecular Mass: 139.175
• Monoisotopic Mass: 139.00918479
• SMILES: [nH]1c(=S)c(ccc1)C=O
• Canonical SMILES: O=Cc1ccc[nH]c1=S
• InChI: InChI=1S/C6H5NOS/c8-4-5-2-1-3-7-6(5)9/h1-4H,(H,7,9)
• InChIKey: VHHXNJFQRKYGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,2-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-sulfanylidene-1H-pyridine-3-carbaldehyde
• Synonyms: 2-thioxo-1,2-dihydropyridine-3-carbaldehyde

Database IDs

• CAS Number: 61856-52-8

CALCULATED PROPERTIES

• Acid pKa: 10.543601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33535483
• LogD (pH = 7.4): 0.335082
• Log P: 0.33535832
• Molar Refractivity: 41.1851 cm^3
• Polarizability: 15.217539 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%