1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one

C14H21O4PS — CID 10860046

IUPAC1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
SMILESCCOP(=O)(CC(=O)CCSc1ccccc1)OCC
InChIInChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)12-13(15)10-11-20-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeySWWAXYQSLFULEE-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.00
Rot. Bonds10

About 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one

1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one (PubChem CID 10860046) has the molecular formula C14H21O4PS and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
PubChem CID10860046
Molecular FormulaC14H21O4PS
Molecular Weight316.36 g/mol
Exact Mass316.09
IUPAC Name1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
SMILESCCOP(=O)(CC(=O)CCSc1ccccc1)OCC
InChIInChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)12-13(15)10-11-20-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3
InChIKeySWWAXYQSLFULEE-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one (CID 10860046) is 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one is CCOP(=O)(CC(=O)CCSc1ccccc1)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one?
The InChIKey is SWWAXYQSLFULEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4PS/c1-3-17-19(16,18-4-2)12-13(15)10-11-20-14-8-6-5-7-9-14/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one?
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one has a molecular weight of 316.36 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 10860046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).