1-{[(diphenylphosphoroso)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 172680
• Molecular Formular: C15H15O2PS
• Molecular Mass: 290.317161
• Monoisotopic Mass: 290.05303735
• SMILES: P(=O)(CSC(=O)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)SCP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15O2PS/c1-13(16)19-12-18(17,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11H,12H2,1H3
• InChIKey: DEOMHIVSUHIOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(diphenylphosphoroso)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-{[(diphenylphosphoroso)methyl]sulfanyl}ethanone
• Synonyms: Ethanethioic Acid S-[(Diphenylphosphinyl)methyl] Ester; (Mercaptomethyl)diphenylphosphine Oxide S-Acetate

Database IDs

• CAS Number: 324753-14-2
• PubChem SID: 164228590
• PubChem CID: 13615946

CALCULATED PROPERTIES

• Acid pKa: 19.774504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5771
• LogD (pH = 7.4): 3.5771
• Log P: 3.5771
• Molar Refractivity: 80.2272 cm^3
• Polarizability: 32.039158 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - M225340

Used for production of peptide thioester.