(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

C8H13N2O3PS2 — CID 56631554

IUPAC(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCOc1cc(CSP(O)(O)=S)nc(C)n1
InChIInChI=1S/C8H13N2O3PS2/c1-3-13-8-4-7(9-6(2)10-8)5-16-14(11,12)15/h4H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyQYBRUQFBIBXXCO-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.63
Rot. Bonds5

About (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 56631554) has the molecular formula C8H13N2O3PS2 and a molecular weight of 280.31 g/mol. Its IUPAC name is (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID56631554
Molecular FormulaC8H13N2O3PS2
Molecular Weight280.31 g/mol
Exact Mass280.01
IUPAC Name(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCOc1cc(CSP(O)(O)=S)nc(C)n1
InChIInChI=1S/C8H13N2O3PS2/c1-3-13-8-4-7(9-6(2)10-8)5-16-14(11,12)15/h4H,3,5H2,1-2H3,(H2,11,12,15)
InChIKeyQYBRUQFBIBXXCO-UHFFFAOYSA-N
XLogP1.63
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diethoxypyrimidin-4-yl)methylsulfanyl-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 57162728
2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
CID 70472771
(4-ethoxy-6-methylpyrimidin-2-yl)methylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
CID 13091095
ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173416409
3-(6-ethoxy-2-methylpyrimidin-4-yl)butan-2-ol
CID 66331506
2,4-diethoxy-6-[[methoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
CID 23324668
(2-chloro-6-ethoxypyrimidin-4-yl)methoxy-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 88699257
(2,6-diethoxypyrimidin-4-yl)methoxy-methoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 88699769
1-(6-ethoxy-2-methylpyrimidin-4-yl)oxy-2-methylpropan-2-amine
CID 66333732
2-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]acetic acid
CID 66332295
3-(6-ethoxy-2-methylpyrimidin-4-yl)oxycyclobutan-1-amine
CID 66331296
3-[(6-ethoxy-2-methylpyrimidin-4-yl)oxymethyl]pentan-3-amine
CID 66333935

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 56631554) is (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is CCOc1cc(CSP(O)(O)=S)nc(C)n1.
What is the InChIKey of (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is QYBRUQFBIBXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O3PS2/c1-3-13-8-4-7(9-6(2)10-8)5-16-14(11,12)15/h4H,3,5H2,1-2H3,(H2,11,12,15).
What are the key properties of (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 280.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 56631554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).