4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one

C10H11F3N2OS — CID 135439670

IUPAC4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H11F3N2OS/c1-2-6-5-8(16)15-10(14-6)17-4-3-7(11)9(12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyTYGQZLJJCCUFER-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.89
Rot. Bonds5

About 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one

4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135439670) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135439670
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1
InChIInChI=1S/C10H11F3N2OS/c1-2-6-5-8(16)15-10(14-6)17-4-3-7(11)9(12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyTYGQZLJJCCUFER-UHFFFAOYSA-N
XLogP2.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (CID 135439670) is 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1.
What is the InChIKey of 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is TYGQZLJJCCUFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-2-6-5-8(16)15-10(14-6)17-4-3-7(11)9(12)13/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 264.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135439670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).