3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

C9H9F5N2OS — CID 139907811

IUPAC3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCCn1c(SC)nc(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F5N2OS/c1-3-16-6(17)4-5(15-7(16)18-2)8(10,11)9(12,13)14/h4H,3H2,1-2H3
InChIKeyTXAGBACHZUZWIZ-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.64
Rot. Bonds3

About 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (PubChem CID 139907811) has the molecular formula C9H9F5N2OS and a molecular weight of 288.24 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
PubChem CID139907811
Molecular FormulaC9H9F5N2OS
Molecular Weight288.24 g/mol
Exact Mass288.04
IUPAC Name3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCCn1c(SC)nc(C(F)(F)C(F)(F)F)cc1=O
InChIInChI=1S/C9H9F5N2OS/c1-3-16-6(17)4-5(15-7(16)18-2)8(10,11)9(12,13)14/h4H,3H2,1-2H3
InChIKeyTXAGBACHZUZWIZ-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (CID 139907811) is 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is CCn1c(SC)nc(C(F)(F)C(F)(F)F)cc1=O.
What is the InChIKey of 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The InChIKey is TXAGBACHZUZWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2OS/c1-3-16-6(17)4-5(15-7(16)18-2)8(10,11)9(12,13)14/h4H,3H2,1-2H3.
What are the key properties of 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one has a molecular weight of 288.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 139907811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).