ethoxy(methyl)sulfanylidenephosphinous acid

• ChemBase ID: 128686
• Molecular Formular: C3H9O2PS
• Molecular Mass: 140.141121
• Monoisotopic Mass: 140.00608716
• SMILES: S=P(O)(OCC)C
• Canonical SMILES: CCOP(=S)(O)C
• InChI: InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)
• InChIKey: XXNRHOAJIUSMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxy(methyl)sulfanylidenephosphinous acid
• IUPAC Traditional name: O-ethyl methylphosphonothioate
• Synonyms: Methyl-phosphonothioic acid O-ethyl ester; O-Ethyl methylphosphonothioic acid

Database IDs

• CAS Number: 18005-40-8
• PubChem SID: 162222992
• PubChem CID: 556615
• Chemspider ID: 483881
• Wikipedia Title: O-Ethyl_methylphosphonothioic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.7219326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.166773
• LogD (pH = 7.4): -1.7822114
• Log P: 0.5056515
• Molar Refractivity: 34.3998 cm^3
• Polarizability: 14.079449 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true