diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate

C9H22FO4PS — CID 170265358

IUPACdiethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(C)(C)F
InChIInChI=1S/C9H22FO4PS/c1-5-12-15(11,13-6-2)14-8-7-9-16(3,4)10/h5-9H2,1-4H3
InChIKeyOXWWHTKXTYYGAE-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.52
Rot. Bonds9

About diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate

diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate (PubChem CID 170265358) has the molecular formula C9H22FO4PS and a molecular weight of 276.31 g/mol. Its IUPAC name is diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate.

Molecular Properties

Compound Namediethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate
PubChem CID170265358
Molecular FormulaC9H22FO4PS
Molecular Weight276.31 g/mol
Exact Mass276.10
IUPAC Namediethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate
SMILESCCOP(=O)(OCC)OCCCS(C)(C)F
InChIInChI=1S/C9H22FO4PS/c1-5-12-15(11,13-6-2)14-8-7-9-16(3,4)10/h5-9H2,1-4H3
InChIKeyOXWWHTKXTYYGAE-UHFFFAOYSA-N
XLogP3.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

O,O-Diethyl O-2-ethylthioethyl phosphate
CID 89979
Diethyl (3-(methylthio)propyl)phosphonate
CID 54328603
Phosphorothioic acid, O,O-diethyl S-(3-(ethylthio)propyl) ester
CID 6453735
3-Diethoxyphosphorylpropyl-difluoro-methyl-lambda4-sulfane
CID 170264287
Diethyl 3-(trifluoro-lambda4-sulfanyl)propyl phosphate
CID 170264290
3-[Difluoro(methyl)-lambda4-sulfanyl]propyl diethyl phosphate
CID 170264543
Difluoro-[3-[methoxy(methyl)phosphoryl]oxypropyl]-methyl-lambda4-sulfane
CID 170264550
3-[Difluoro(methyl)-lambda4-sulfanyl]propyl dimethyl phosphate
CID 170264553
3-[Tert-butyl(difluoro)-lambda4-sulfanyl]propyl diethyl phosphate
CID 170264795
2-Diethoxyphosphorylethyl-fluoro-dimethyl-lambda4-sulfane
CID 170265363
1-(2-Diethoxyphosphorylethynylsulfanyl)propane
CID 12534412
1-(2-Diethoxyphosphorylethynylsulfanyl)butane
CID 12534413

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate?
The IUPAC name of diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate (CID 170265358) is diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate.
What is the SMILES notation for diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate?
The canonical SMILES for diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate is CCOP(=O)(OCC)OCCCS(C)(C)F.
What is the InChIKey of diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate?
The InChIKey is OXWWHTKXTYYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22FO4PS/c1-5-12-15(11,13-6-2)14-8-7-9-16(3,4)10/h5-9H2,1-4H3.
What are the key properties of diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate?
diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate has a molecular weight of 276.31 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[fluoro(dimethyl)-λ4-sulfanyl]propyl phosphate is sourced from PubChem (CID 170265358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).