pyridine-4-thiol

• ChemBase ID: 87258
• Molecular Formular: C5H5NS
• Molecular Mass: 111.1649
• Monoisotopic Mass: 111.01427017
• SMILES: n1ccc(cc1)S
• Canonical SMILES: Sc1ccncc1
• InChI: InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
• InChIKey: FHTDDANQIMVWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-thiol
• IUPAC Traditional name: 4-thiopyridine
• Synonyms: 4-Mercaptopyridine; 4-Thiopyridine; 4-Sulphanylpyridine; Pyridine-4-thiol; 4-Pyridinethiol; 4-Mercaptopyridine; 4-Sulfanylpyridine; NSC 76036; 4-Mercaptopyridine; 4-吡啶硫醇; 4-巯基吡啶

Database IDs

• CAS Number: 4556-23-4
• EC Number: 224-926-1
• MDL Number: MFCD00006422
• PubChem SID: 24848887; 162074369
• PubChem CID: 2723889

CALCULATED PROPERTIES

• Acid pKa: 5.742236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6354427
• LogD (pH = 7.4): -0.39152563
• Log P: 0.7146327
• Molar Refractivity: 31.9109 cm^3
• Polarizability: 12.472271 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; DMSO
• Apperance: Brown Solid
• Melting Point: 163-165°C; 182-189°C
• Hydrophobicity(logP): -0.612

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold
• RTECS: UT8578000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H5NS

DETAILS

Sigma Aldrich - 148202

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - M225500

A pyridine derivative used as a redox reagents for the in vitro refolding of a recombinantly expressed single-chain Fv fragment (scFvOx). Used in studies along with thiosulfate to measure alliinase activity.

REFERENCES

• Patil, G. et al.: J. Biotech., 134, 218 (2008)
• Miron, T. et al.: Anal. Biochem., 307, 76 (2008)