2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one

C6H4F4N2OS — CID 102441599

IUPAC2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C6H4F4N2OS/c7-4(8)6(9,10)2-1-3(13)12-5(14)11-2/h1,4H,(H2,11,12,13,14)
InChIKeyZCVUEUMXWAAKJM-UHFFFAOYSA-N
MW228.17 g/mol
LogP1.79
Rot. Bonds2

About 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one

2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one (PubChem CID 102441599) has the molecular formula C6H4F4N2OS and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one
PubChem CID102441599
Molecular FormulaC6H4F4N2OS
Molecular Weight228.17 g/mol
Exact Mass228.00
IUPAC Name2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C6H4F4N2OS/c7-4(8)6(9,10)2-1-3(13)12-5(14)11-2/h1,4H,(H2,11,12,13,14)
InChIKeyZCVUEUMXWAAKJM-UHFFFAOYSA-N
XLogP1.79
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one (CID 102441599) is 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one is O=c1cc(C(F)(F)C(F)F)[nH]c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one?
The InChIKey is ZCVUEUMXWAAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4N2OS/c7-4(8)6(9,10)2-1-3(13)12-5(14)11-2/h1,4H,(H2,11,12,13,14).
What are the key properties of 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one?
2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one has a molecular weight of 228.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 102441599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).