1-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 177191
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1cnc(cc1)CCSC(=O)C
• Canonical SMILES: CC(=O)SCCc1ccccn1
• InChI: InChI=1S/C9H11NOS/c1-8(11)12-7-5-9-4-2-3-6-10-9/h2-4,6H,5,7H2,1H3
• InChIKey: GQKZOZKLFVDOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethanone
• Synonyms: 2-PETA; Ethanethioic acid S-[2-(2-Pyridinyl)ethyl] Ester; 2-Pyridylethyl Thiolacetate

Database IDs

• CAS Number: 59020-97-2
• PubChem SID: 164233101
• PubChem CID: 3413553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3534853
• LogD (pH = 7.4): 1.3980836
• Log P: 1.3986852
• Molar Refractivity: 50.3906 cm^3
• Polarizability: 19.96687 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C /0.2 mm

DETAILS

Toronto Research Chemicals - P995000

Useful for determination of dehydroalanine content of proteins after processing.

REFERENCES

• Bartone, N.A., et al.: J. of Protein Chemistry, 10, 6, 603 (1991)