1-diethoxyphosphoryl-4-methylsulfanylbenzene

C11H17O3PS — CID 11448334

IUPAC1-diethoxyphosphoryl-4-methylsulfanylbenzene
SMILESCCOP(=O)(OCC)c1ccc(SC)cc1
InChIInChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)10-6-8-11(16-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyLKGZXHMACFZOBP-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.30
Rot. Bonds6

About 1-diethoxyphosphoryl-4-methylsulfanylbenzene

1-diethoxyphosphoryl-4-methylsulfanylbenzene (PubChem CID 11448334) has the molecular formula C11H17O3PS and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-4-methylsulfanylbenzene
PubChem CID11448334
Molecular FormulaC11H17O3PS
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name1-diethoxyphosphoryl-4-methylsulfanylbenzene
SMILESCCOP(=O)(OCC)c1ccc(SC)cc1
InChIInChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)10-6-8-11(16-3)9-7-10/h6-9H,4-5H2,1-3H3
InChIKeyLKGZXHMACFZOBP-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfanylbenzene?
The IUPAC name of 1-diethoxyphosphoryl-4-methylsulfanylbenzene (CID 11448334) is 1-diethoxyphosphoryl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-diethoxyphosphoryl-4-methylsulfanylbenzene?
The canonical SMILES for 1-diethoxyphosphoryl-4-methylsulfanylbenzene is CCOP(=O)(OCC)c1ccc(SC)cc1.
What is the InChIKey of 1-diethoxyphosphoryl-4-methylsulfanylbenzene?
The InChIKey is LKGZXHMACFZOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)10-6-8-11(16-3)9-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-4-methylsulfanylbenzene?
1-diethoxyphosphoryl-4-methylsulfanylbenzene has a molecular weight of 260.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-4-methylsulfanylbenzene is sourced from PubChem (CID 11448334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).