6-(dimethoxymethyl)-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 86583
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: n1c(ccc(c1S)C#N)C(OC)OC
• Canonical SMILES: COC(c1ccc(c(n1)S)C#N)OC
• InChI: InChI=1S/C9H10N2O2S/c1-12-9(13-2)7-4-3-6(5-10)8(14)11-7/h3-4,9H,1-2H3,(H,11,14)
• InChIKey: LUCKKEJFFWYHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethoxymethyl)-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(dimethoxymethyl)-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 6-(Dimethoxymethyl)-2-sulphanylpyridine-3-carbonitrile; 6-(Dimethoxymethyl)-2-thionicotinonitrile; 6-(dimethoxymethyl)-2-mercaptonicotinonitrile

Database IDs

• CAS Number: 175277-23-3
• MDL Number: MFCD00173693
• PubChem SID: 162073699
• PubChem CID: 2799480

CALCULATED PROPERTIES

• Acid pKa: 7.0681105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5998253
• LogD (pH = 7.4): 1.1466477
• Log P: 1.6109698
• Molar Refractivity: 54.9405 cm^3
• Polarizability: 21.24799 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C
• Hydrophobicity(logP): -1.193

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%