diethoxy(sulfanylidene)phosphinous acid

• ChemBase ID: 5315
• Molecular Formular: C4H11O3PS
• Molecular Mass: 170.167101
• Monoisotopic Mass: 170.01665184
• SMILES: OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OCC)O
• InChI: InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
• InChIKey: PKUWKAXTAVNIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethoxy(sulfanylidene)phosphinous acid
• IUPAC Traditional name: DETP
• Synonyms: O,O-DIETHYL HYDROGEN THIOPHOSPHATE

Database IDs

• PubChem SID: 160968744; 99444145
• PubChem CID: 655

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8621671
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84839946
• LogD (pH = 7.4): -1.0341239
• Log P: 1.3393031
• Molar Refractivity: 41.1046 cm^3
• Polarizability: 16.657324 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -1.45
• Solubility (Water): 6.06e+00 g/l

DETAILS

DrugBank - DB07674

Drug information: experimental