3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one

C8H9F3N2O2S — CID 91124879

IUPAC3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCn1c(=O)cc(O)n(CC(F)(F)F)c1=S
InChIInChI=1S/C8H9F3N2O2S/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h3,15H,2,4H2,1H3
InChIKeyHCWNSDQJZLUZID-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.67
Rot. Bonds2

About 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one

3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 91124879) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID91124879
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCCn1c(=O)cc(O)n(CC(F)(F)F)c1=S
InChIInChI=1S/C8H9F3N2O2S/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h3,15H,2,4H2,1H3
InChIKeyHCWNSDQJZLUZID-UHFFFAOYSA-N
XLogP1.67
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 91124879) is 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one is CCn1c(=O)cc(O)n(CC(F)(F)F)c1=S.
What is the InChIKey of 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is HCWNSDQJZLUZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-2-12-5(14)3-6(15)13(7(12)16)4-8(9,10)11/h3,15H,2,4H2,1H3.
What are the key properties of 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one?
3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 254.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-2-sulfanylidene-1-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 91124879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).