6-(1,1-dimethoxyethyl)-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 54074
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1c(nc(c(c1)C#N)S)C(OC)(OC)C
• Canonical SMILES: COC(c1ccc(c(n1)S)C#N)(OC)C
• InChI: InChI=1S/C10H12N2O2S/c1-10(13-2,14-3)8-5-4-7(6-11)9(15)12-8/h4-5H,1-3H3,(H,12,15)
• InChIKey: VYPUNPMKCZCECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,1-dimethoxyethyl)-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-(1,1-dimethoxyethyl)-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 6-(1,1-Dimethoxy-ethyl)-2-mercapto-nicotinonitrile; 6-(1,1-dimethoxyethyl)-2-mercaptonicotinonitrile

Database IDs

• CAS Number: 175277-41-5
• MDL Number: MFCD00204162
• PubChem SID: 162058837
• PubChem CID: 2745802

CALCULATED PROPERTIES

• Acid pKa: 7.174224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.079172
• LogD (pH = 7.4): 1.6860439
• Log P: 2.0879266
• Molar Refractivity: 59.944 cm^3
• Polarizability: 23.08217 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95=%