(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane

C14H25N2O4PS2 — CID 88728802

IUPAC(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCOc1cc(CO[P@](=S)(OCC)SC(C)C)nc(OCC)n1
InChIInChI=1S/C14H25N2O4PS2/c1-6-17-13-9-12(15-14(16-13)18-7-2)10-20-21(22,19-8-3)23-11(4)5/h9,11H,6-8,10H2,1-5H3/t21-/m0/s1
InChIKeyIJXIAPJFXSWGPV-NRFANRHFSA-N
MW380.47 g/mol
LogP4.19
Rot. Bonds11

About (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane

(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 88728802) has the molecular formula C14H25N2O4PS2 and a molecular weight of 380.47 g/mol. Its IUPAC name is (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane
PubChem CID88728802
Molecular FormulaC14H25N2O4PS2
Molecular Weight380.47 g/mol
Exact Mass380.10
IUPAC Name(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane
SMILESCCOc1cc(CO[P@](=S)(OCC)SC(C)C)nc(OCC)n1
InChIInChI=1S/C14H25N2O4PS2/c1-6-17-13-9-12(15-14(16-13)18-7-2)10-20-21(22,19-8-3)23-11(4)5/h9,11H,6-8,10H2,1-5H3/t21-/m0/s1
InChIKeyIJXIAPJFXSWGPV-NRFANRHFSA-N
XLogP4.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane (CID 88728802) is (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane is CCOc1cc(CO[P@](=S)(OCC)SC(C)C)nc(OCC)n1.
What is the InChIKey of (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is IJXIAPJFXSWGPV-NRFANRHFSA-N. The full InChI is InChI=1S/C14H25N2O4PS2/c1-6-17-13-9-12(15-14(16-13)18-7-2)10-20-21(22,19-8-3)23-11(4)5/h9,11H,6-8,10H2,1-5H3/t21-/m0/s1.
What are the key properties of (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane?
(2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 380.47 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethoxypyrimidin-4-yl)methoxy-ethoxy-propan-2-ylsulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88728802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).