[diethoxyphosphoryl(methylsulfanyl)methyl]benzene

C12H19O3PS — CID 12536440

IUPAC[diethoxyphosphoryl(methylsulfanyl)methyl]benzene
SMILESCCOP(=O)(OCC)C(SC)c1ccccc1
InChIInChI=1S/C12H19O3PS/c1-4-14-16(13,15-5-2)12(17-3)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyKVKHNXRJUPKXPE-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.31
Rot. Bonds7

About [diethoxyphosphoryl(methylsulfanyl)methyl]benzene

[diethoxyphosphoryl(methylsulfanyl)methyl]benzene (PubChem CID 12536440) has the molecular formula C12H19O3PS and a molecular weight of 274.32 g/mol. Its IUPAC name is [diethoxyphosphoryl(methylsulfanyl)methyl]benzene.

Molecular Properties

Compound Name[diethoxyphosphoryl(methylsulfanyl)methyl]benzene
PubChem CID12536440
Molecular FormulaC12H19O3PS
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name[diethoxyphosphoryl(methylsulfanyl)methyl]benzene
SMILESCCOP(=O)(OCC)C(SC)c1ccccc1
InChIInChI=1S/C12H19O3PS/c1-4-14-16(13,15-5-2)12(17-3)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyKVKHNXRJUPKXPE-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.31
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 [diethoxyphosphoryl(methylsulfanyl)methyl]benzene?
The IUPAC name of [diethoxyphosphoryl(methylsulfanyl)methyl]benzene (CID 12536440) is [diethoxyphosphoryl(methylsulfanyl)methyl]benzene.
What is the SMILES notation for [diethoxyphosphoryl(methylsulfanyl)methyl]benzene?
The canonical SMILES for [diethoxyphosphoryl(methylsulfanyl)methyl]benzene is CCOP(=O)(OCC)C(SC)c1ccccc1.
What is the InChIKey of [diethoxyphosphoryl(methylsulfanyl)methyl]benzene?
The InChIKey is KVKHNXRJUPKXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS/c1-4-14-16(13,15-5-2)12(17-3)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3.
What are the key properties of [diethoxyphosphoryl(methylsulfanyl)methyl]benzene?
[diethoxyphosphoryl(methylsulfanyl)methyl]benzene has a molecular weight of 274.32 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl(methylsulfanyl)methyl]benzene is sourced from PubChem (CID 12536440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).