Diethyl P-[(methylthio)methyl]phosphonate

C6H15O3PSCAS 28460-01-7198.22 g/mol

Open in Covalent MOL file
OPOSO
PhosphonateSulfide

Properties

Molecular formula
C6H15O3PS
Molar mass
198.22 g/mol
Exact mass
198.0480 Da
Density
1.1323 g/mL (at 20 °C)
Boiling point
119–120 °C (at 10 Torr)
logP
2.57Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
28460-01-7
SMILES
CCOP(=O)(CSC)OCC
InChIKey
RAABCCZMKIIGJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3

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Names and synonyms

7 names
  • Phosphonic acid, P-[(methylthio)methyl]-, diethyl ester
  • Phosphonic acid, [(methylthio)methyl]-, diethyl ester
  • Diethyl [(methylthio)methyl]phosphonate
  • Diethyl (methylthio)methanephosphonate
  • [(Methylthio)methyl]phosphonic acid diethyl ester
  • 1-[Ethoxy(methylsulfanylmethyl)phosphoryl]oxyethane
  • Diethyl P-((methylthio)methyl)phosphonate

Work with Diethyl P-[(methylthio)methyl]phosphonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetraethyl methylenediphosphonate1660-94-256 % similar Tetraethyl ethylenediphosphonate995-32-456 % similar Diethyl ethylphosphonate78-38-654 % similar Diethyl propylphosphonate18812-51-652 % similar Diethyl phenylthiomethylphosphonate38066-16-952 % similar Diethyl P-(iodomethyl)phosphonate10419-77-950 % similar Diethyl P-(hydroxymethyl)phosphonate3084-40-050 % similar Diethyl butylphosphonate2404-75-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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