ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite

• ChemBase ID: 126042
• Molecular Formular: C10H15O2PS2
• Molecular Mass: 262.328661
• Monoisotopic Mass: 262.02510835
• SMILES: S=P(Oc1ccc(SC)cc1)(OCC)C
• Canonical SMILES: CCOP(=S)(Oc1ccc(cc1)SC)C
• InChI: InChI=1S/C10H15O2PS2/c1-4-11-13(2,14)12-9-5-7-10(15-3)8-6-9/h5-8H,4H2,1-3H3
• InChIKey: LUCDVNXIIQYRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
• IUPAC Traditional name: ethyl 4-(methylsulfanyl)phenyl methyl(sulfanylidene)phosphonite
• Synonyms: ENT 25,612; Phosphonothioic acid, methyl-, O-ethyl O-(4-(methylthio)phenyl) ester; BAY 29952

Database IDs

• CAS Number: 2703-13-1
• PubChem SID: 162220383
• PubChem CID: 17612
• Chemspider ID: 16651
• Wikipedia Title: BAY_29952

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.362313
• LogD (pH = 7.4): 3.362313
• Log P: 3.362313
• Molar Refractivity: 71.4186 cm^3
• Polarizability: 28.7683 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true