ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

C11H19N2O4PS — CID 87359201

IUPACethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OOC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C11H19N2O4PS/c1-6-15-18(19,17-14-5)16-10-7-9(4)12-11(13-10)8(2)3/h7-8H,6H2,1-5H3
InChIKeyQQSGDKKFXBGYON-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.13
Rot. Bonds7

About ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (PubChem CID 87359201) has the molecular formula C11H19N2O4PS and a molecular weight of 306.32 g/mol. Its IUPAC name is ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
PubChem CID87359201
Molecular FormulaC11H19N2O4PS
Molecular Weight306.32 g/mol
Exact Mass306.08
IUPAC Nameethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OOC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C11H19N2O4PS/c1-6-15-18(19,17-14-5)16-10-7-9(4)12-11(13-10)8(2)3/h7-8H,6H2,1-5H3
InChIKeyQQSGDKKFXBGYON-UHFFFAOYSA-N
XLogP3.13
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (CID 87359201) is ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OOC)Oc1cc(C)nc(C(C)C)n1.
What is the InChIKey of ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The InChIKey is QQSGDKKFXBGYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O4PS/c1-6-15-18(19,17-14-5)16-10-7-9(4)12-11(13-10)8(2)3/h7-8H,6H2,1-5H3.
What are the key properties of ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane has a molecular weight of 306.32 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-methylperoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87359201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).