chempirical

Diethyl phenylthiomethylphosphonate

C11H17O3PSCAS 38066-16-9260.29 g/mol

Open in Covalent MOL file
OPOSO
PhosphonateSulfide

Properties

Molecular formula
C11H17O3PS
Molar mass
260.29 g/mol
Exact mass
260.0636 Da
Boiling point
177–179 °C (at 7 Torr)
logP
4.00Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
38066-16-9
SMILES
CCOP(=O)(CSc1ccccc1)OCC
InChIKey
FBUXEPJJFVDUFE-UHFFFAOYSA-N
InChI
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Diethyl P-[(phenylthio)methyl]phosphonate
  • Phosphonic acid, P-[(phenylthio)methyl]-, diethyl ester
  • Phosphonic acid, [(phenylthio)methyl]-, diethyl ester
  • Diethyl [(phenylthio)methyl]phosphonate
  • Diethyl phenylthiomethanephosphonate
  • [(Phenylthio)methyl]phosphonic acid diethyl ester
  • NSC 202497

Work with Diethyl phenylthiomethylphosphonate

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

Diethyl P-(phenylmethyl)phosphonate1080-32-656 % similar Edifenphos17109-49-854 % similar Diethyl ((phenylsulfonyl)methyl)phosphonate56069-39-753 % similar Diethyl P-[(methylthio)methyl]phosphonate28460-01-752 % similar P,P,P′,P′-Tetraethyl P,P′-[1,4-phenylenebis(methylene)]bis[phosphonate]4546-04-750 % similar 9,10-Bis(diethylphosphonomethyl)anthracene60974-92-750 % similar Diethyl P-[(2-methylphenyl)methyl]phosphonate62778-16-946 % similar Ethyl (phenylthio)acetate7605-25-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook