1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase ID: 177192
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1nccc(c1)CCSC(=O)C
• Canonical SMILES: CC(=O)SCCc1ccncc1
• InChI: InChI=1S/C9H11NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h2-3,5-6H,4,7H2,1H3
• InChIKey: SKXOSCYOXNMXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethanone
• Synonyms: Ethanethioic Acid S-[2-(4-Pyridinyl)ethyl] Ester; 4-PETA; 4-Pyridylethyl Thiolacetate

Database IDs

• CAS Number: 385398-71-0
• PubChem SID: 164233102
• PubChem CID: 1521763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2524172
• LogD (pH = 7.4): 1.3671229
• Log P: 1.3688618
• Molar Refractivity: 50.9684 cm^3
• Polarizability: 19.96621 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - P995010

Useful for determination of dehydroalanine content of proteins after processing.

REFERENCES

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