ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

C15H27N2O4PS2 — CID 88699420

IUPACethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(OCC)n1
InChIInChI=1S/C15H27N2O4PS2/c1-6-9-24-22(23,19-8-3)20-11-13-10-14(21-12(4)5)17-15(16-13)18-7-2/h10,12H,6-9,11H2,1-5H3/t22-/m0/s1
InChIKeyHLOZKZYORHNCRY-QFIPXVFZSA-N
MW394.50 g/mol
LogP4.58
Rot. Bonds12

About ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane

ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88699420) has the molecular formula C15H27N2O4PS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88699420
Molecular FormulaC15H27N2O4PS2
Molecular Weight394.50 g/mol
Exact Mass394.11
IUPAC Nameethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(OCC)n1
InChIInChI=1S/C15H27N2O4PS2/c1-6-9-24-22(23,19-8-3)20-11-13-10-14(21-12(4)5)17-15(16-13)18-7-2/h10,12H,6-9,11H2,1-5H3/t22-/m0/s1
InChIKeyHLOZKZYORHNCRY-QFIPXVFZSA-N
XLogP4.58
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Methylthio-4-isopropoxy-6-methylpyrimidine
CID 59637064
2-Isopropylthio-4-isopropoxy-6-methylpyrimidine
CID 14456632
4-[2-[Di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-6-methylpyrimidin-2-amine
CID 11110802
4-Methyl-2,6-dipropoxypyrimidine
CID 12357926
[2,6-Bis(methoxymethyl)pyrimidin-4-yl]oxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 12805746
[2,6-Bis(methoxymethyl)pyrimidin-4-yl]oxy-dimethoxy-sulfanylidene-lambda5-phosphane
CID 12805820
4-Ethoxy-2-(ethoxymethyl)-6-methylpyrimidine
CID 13091091
(4-Ethoxy-6-methylpyrimidin-2-yl)methylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane
CID 13091095
Diethoxy-[6-(methoxymethyl)-2-methylpyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 20392313
Diethoxy-[2-methoxy-6-(methoxymethyl)pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 22078473
2-Tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
CID 23324613
4-[[Butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine
CID 23324624

Frequently Asked Questions

What is the IUPAC name of ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane (CID 88699420) is ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is CCCS[P@@](=S)(OCC)OCc1cc(OC(C)C)nc(OCC)n1.
What is the InChIKey of ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is HLOZKZYORHNCRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H27N2O4PS2/c1-6-9-24-22(23,19-8-3)20-11-13-10-14(21-12(4)5)17-15(16-13)18-7-2/h10,12H,6-9,11H2,1-5H3/t22-/m0/s1.
What are the key properties of ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane?
ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 394.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[(2-ethoxy-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88699420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).