2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 262760
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: c1(cc(=S)[nH]cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc[nH]c(=S)c1
• InChI: InChI=1S/C6H5NO2S/c8-6(9)4-1-2-7-5(10)3-4/h1-3H,(H,7,10)(H,8,9)
• InChIKey: JWNJIHLSVXRMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-sulfanylidene-1H-pyridine-4-carboxylic acid
• Synonyms: 2-sulfanylidene-1,2-dihydropyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01860207
• PubChem SID: 164318670
• PubChem CID: 819404

CALCULATED PROPERTIES

• Acid pKa: 3.9555223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2104449
• LogD (pH = 7.4): -2.842403
• Log P: 0.34178534
• Molar Refractivity: 42.0354 cm^3
• Polarizability: 15.662801 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%