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

• ChemBase ID: 129146
• Molecular Formular: C9H20NO3PS2
• Molecular Mass: 285.363761
• Monoisotopic Mass: 285.06222214
• SMILES: O=C(NC(C)C)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCC(=O)NC(C)C)OCC
• InChI: InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)
• InChIKey: QTXHFDHVLBDJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl ({[(propan-2-yl)carbamoyl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: prothoate
• Synonyms: Isopropyl diethyldithiophosphorylacetamide; 2-Diethoxyphosphinothioylthio-N-isopropylacetamide; Prothoate

Database IDs

• CAS Number: 2275-18-5
• PubChem SID: 162223443
• PubChem CID: 16774
• Chemspider ID: 15901
• Wikipedia Title: Prothoate

CALCULATED PROPERTIES

• Acid pKa: 15.884707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8286592
• LogD (pH = 7.4): 1.8286592
• Log P: 1.8286592
• Molar Refractivity: 74.0011 cm^3
• Polarizability: 29.710503 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless solid