1-diethoxyphosphoryl-3-methylsulfanylpropane

C8H19O3PS — CID 54328603

IUPAC1-diethoxyphosphoryl-3-methylsulfanylpropane
SMILESCCOP(=O)(CCCSC)OCC
InChIInChI=1S/C8H19O3PS/c1-4-10-12(9,11-5-2)7-6-8-13-3/h4-8H2,1-3H3
InChIKeySWSPWTGKWHPQPL-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.01
Rot. Bonds8

About 1-diethoxyphosphoryl-3-methylsulfanylpropane

1-diethoxyphosphoryl-3-methylsulfanylpropane (PubChem CID 54328603) has the molecular formula C8H19O3PS and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-methylsulfanylpropane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-methylsulfanylpropane
PubChem CID54328603
Molecular FormulaC8H19O3PS
Molecular Weight226.28 g/mol
Exact Mass226.08
IUPAC Name1-diethoxyphosphoryl-3-methylsulfanylpropane
SMILESCCOP(=O)(CCCSC)OCC
InChIInChI=1S/C8H19O3PS/c1-4-10-12(9,11-5-2)7-6-8-13-3/h4-8H2,1-3H3
InChIKeySWSPWTGKWHPQPL-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-diethoxyphosphoryl-3-methylsulfanylpropane?
The IUPAC name of 1-diethoxyphosphoryl-3-methylsulfanylpropane (CID 54328603) is 1-diethoxyphosphoryl-3-methylsulfanylpropane.
What is the SMILES notation for 1-diethoxyphosphoryl-3-methylsulfanylpropane?
The canonical SMILES for 1-diethoxyphosphoryl-3-methylsulfanylpropane is CCOP(=O)(CCCSC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-methylsulfanylpropane?
The InChIKey is SWSPWTGKWHPQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O3PS/c1-4-10-12(9,11-5-2)7-6-8-13-3/h4-8H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-3-methylsulfanylpropane?
1-diethoxyphosphoryl-3-methylsulfanylpropane has a molecular weight of 226.28 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-methylsulfanylpropane is sourced from PubChem (CID 54328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).