1-(diethoxyphosphorylmethylsulfanyl)propane

C8H19O3PS — CID 59811116

IUPAC1-(diethoxyphosphorylmethylsulfanyl)propane
SMILESCCCSCP(=O)(OCC)OCC
InChIInChI=1S/C8H19O3PS/c1-4-7-13-8-12(9,10-5-2)11-6-3/h4-8H2,1-3H3
InChIKeyLWOWSIPQTOVQIZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.35
Rot. Bonds8

About 1-(diethoxyphosphorylmethylsulfanyl)propane

1-(diethoxyphosphorylmethylsulfanyl)propane (PubChem CID 59811116) has the molecular formula C8H19O3PS and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfanyl)propane.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfanyl)propane
PubChem CID59811116
Molecular FormulaC8H19O3PS
Molecular Weight226.28 g/mol
Exact Mass226.08
IUPAC Name1-(diethoxyphosphorylmethylsulfanyl)propane
SMILESCCCSCP(=O)(OCC)OCC
InChIInChI=1S/C8H19O3PS/c1-4-7-13-8-12(9,10-5-2)11-6-3/h4-8H2,1-3H3
InChIKeyLWOWSIPQTOVQIZ-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)propane?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)propane (CID 59811116) is 1-(diethoxyphosphorylmethylsulfanyl)propane.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfanyl)propane?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfanyl)propane is CCCSCP(=O)(OCC)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfanyl)propane?
The InChIKey is LWOWSIPQTOVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3PS/c1-4-7-13-8-12(9,10-5-2)11-6-3/h4-8H2,1-3H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfanyl)propane?
1-(diethoxyphosphorylmethylsulfanyl)propane has a molecular weight of 226.28 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfanyl)propane is sourced from PubChem (CID 59811116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).