diethyl {[(propan-2-yl)carbamoyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 86442
• Molecular Formular: C8H18NO3PS2
• Molecular Mass: 271.337181
• Monoisotopic Mass: 271.04657207
• SMILES: P(=S)(SC(=O)NC(C)C)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SC(=O)NC(C)C)OCC
• InChI: InChI=1S/C8H18NO3PS2/c1-5-11-13(14,12-6-2)15-8(10)9-7(3)4/h7H,5-6H2,1-4H3,(H,9,10)
• InChIKey: KEGLFEUBIJWRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(propan-2-yl)carbamoyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl (isopropylcarbamoyl)sulfanyl(sulfanylidene)phosphonite
• Synonyms: diethoxy{[(isopropylamino)carbonyl]thio}thioxophosphorane

Database IDs

• MDL Number: MFCD00177286
• PubChem SID: 162073558
• PubChem CID: 2798918

CALCULATED PROPERTIES

• Acid pKa: 15.15658
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5890052
• LogD (pH = 7.4): 2.5890052
• Log P: 2.5890052
• Molar Refractivity: 69.4402 cm^3
• Polarizability: 27.892815 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true