1-diethoxyphosphorylsulfanyl-4-methylbenzene

C11H17O3PS — CID 6422588

IUPAC1-diethoxyphosphorylsulfanyl-4-methylbenzene
SMILESCCOP(=O)(OCC)Sc1ccc(C)cc1
InChIInChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)16-11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeyUEAHHOSNLGJOBR-UHFFFAOYSA-N
MW260.29 g/mol
LogP4.27
Rot. Bonds6

About 1-diethoxyphosphorylsulfanyl-4-methylbenzene

1-diethoxyphosphorylsulfanyl-4-methylbenzene (PubChem CID 6422588) has the molecular formula C11H17O3PS and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-diethoxyphosphorylsulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-diethoxyphosphorylsulfanyl-4-methylbenzene
PubChem CID6422588
Molecular FormulaC11H17O3PS
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name1-diethoxyphosphorylsulfanyl-4-methylbenzene
SMILESCCOP(=O)(OCC)Sc1ccc(C)cc1
InChIInChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)16-11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeyUEAHHOSNLGJOBR-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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-diethoxyphosphorylsulfanyl-4-methylbenzene?
The IUPAC name of 1-diethoxyphosphorylsulfanyl-4-methylbenzene (CID 6422588) is 1-diethoxyphosphorylsulfanyl-4-methylbenzene.
What is the SMILES notation for 1-diethoxyphosphorylsulfanyl-4-methylbenzene?
The canonical SMILES for 1-diethoxyphosphorylsulfanyl-4-methylbenzene is CCOP(=O)(OCC)Sc1ccc(C)cc1.
What is the InChIKey of 1-diethoxyphosphorylsulfanyl-4-methylbenzene?
The InChIKey is UEAHHOSNLGJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3PS/c1-4-13-15(12,14-5-2)16-11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylsulfanyl-4-methylbenzene?
1-diethoxyphosphorylsulfanyl-4-methylbenzene has a molecular weight of 260.29 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylsulfanyl-4-methylbenzene is sourced from PubChem (CID 6422588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).