6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C6H7FN2OS — CID 143946350

IUPAC6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CCF)[nH]c(=S)[nH]1
InChIInChI=1S/C6H7FN2OS/c7-2-1-4-3-5(10)9-6(11)8-4/h3H,1-2H2,(H2,8,9,10,11)
InChIKeyWSENMBUWZIBBKS-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.94
Rot. Bonds2

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

6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 143946350) has the molecular formula C6H7FN2OS and a molecular weight of 174.20 g/mol. Its IUPAC name is 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID143946350
Molecular FormulaC6H7FN2OS
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Name6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(CCF)[nH]c(=S)[nH]1
InChIInChI=1S/C6H7FN2OS/c7-2-1-4-3-5(10)9-6(11)8-4/h3H,1-2H2,(H2,8,9,10,11)
InChIKeyWSENMBUWZIBBKS-UHFFFAOYSA-N
XLogP0.94
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 143946350) is 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(CCF)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is WSENMBUWZIBBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2OS/c7-2-1-4-3-5(10)9-6(11)8-4/h3H,1-2H2,(H2,8,9,10,11).
What are the key properties of 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 174.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 143946350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).