2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one

C13H9F3N2OS — CID 71871884

IUPAC2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(C=Cc2ccc(SC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)20-10-4-1-9(2-5-10)3-6-11-17-8-7-12(19)18-11/h1-8H,(H,17,18,19)
InChIKeyKNNMKLJKSJLVKF-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.55
Rot. Bonds3

About 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one

2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one (PubChem CID 71871884) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one
PubChem CID71871884
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(C=Cc2ccc(SC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)20-10-4-1-9(2-5-10)3-6-11-17-8-7-12(19)18-11/h1-8H,(H,17,18,19)
InChIKeyKNNMKLJKSJLVKF-UHFFFAOYSA-N
XLogP3.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one (CID 71871884) is 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one is O=c1ccnc(C=Cc2ccc(SC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one?
The InChIKey is KNNMKLJKSJLVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)20-10-4-1-9(2-5-10)3-6-11-17-8-7-12(19)18-11/h1-8H,(H,17,18,19).
What are the key properties of 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one?
2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one has a molecular weight of 298.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 71871884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).