6-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 42790
• Molecular Formular: C6H4N2S
• Molecular Mass: 136.17436
• Monoisotopic Mass: 136.00951914
• SMILES: c1(cnc(cc1)S)C#N
• Canonical SMILES: N#Cc1ccc(nc1)S
• InChI: InChI=1S/C6H4N2S/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
• InChIKey: LZYRRRJMTSOOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-sulfanylpyridine-3-carbonitrile
• Synonyms: 6-Sulfanylnicotinonitrile; 6-mercaptonicotinonitrile

Database IDs

• CAS Number: 27885-58-1
• MDL Number: MFCD09152765
• PubChem SID: 162047553
• PubChem CID: 16787282

CALCULATED PROPERTIES

• Acid pKa: 6.841938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2807473
• LogD (pH = 7.4): 0.690372
• Log P: 1.2993343
• Molar Refractivity: 37.946 cm^3
• Polarizability: 14.31631 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 242 - 244 °C; 242-244°C
• Hydrophobicity(logP): -0.699

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%