cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate

C8H11CsN2O2S — CID 139046267

IUPACcesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[Cs+]
InChIInChI=1S/C8H12N2O2S.Cs/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyPDZDRJNJHYHVSQ-UHFFFAOYSA-M
MW332.16 g/mol
LogP-2.50
Rot. Bonds2

About cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate

cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 139046267) has the molecular formula C8H11CsN2O2S and a molecular weight of 332.16 g/mol. Its IUPAC name is cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Namecesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
PubChem CID139046267
Molecular FormulaC8H11CsN2O2S
Molecular Weight332.16 g/mol
Exact Mass331.96
IUPAC Namecesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[Cs+]
InChIInChI=1S/C8H12N2O2S.Cs/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyPDZDRJNJHYHVSQ-UHFFFAOYSA-M
XLogP-2.50
TPSA49.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 139046267) is cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate is CCn1c([O-])cc(=O)n(CC)c1=S.[Cs+].
What is the InChIKey of cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is PDZDRJNJHYHVSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O2S.Cs/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate?
cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 332.16 g/mol, XLogP of -2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 139046267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).