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

C11H7F3N2OS — CID 43654645

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(SC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)18-8-3-1-7(2-4-8)10-15-6-5-9(17)16-10/h1-6H,(H,15,16,17)
InChIKeyHCLSSMOMLGCHNI-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.05
Rot. Bonds2

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

2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 43654645) has the molecular formula C11H7F3N2OS and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
PubChem CID43654645
Molecular FormulaC11H7F3N2OS
Molecular Weight272.25 g/mol
Exact Mass272.02
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(SC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C11H7F3N2OS/c12-11(13,14)18-8-3-1-7(2-4-8)10-15-6-5-9(17)16-10/h1-6H,(H,15,16,17)
InChIKeyHCLSSMOMLGCHNI-UHFFFAOYSA-N
XLogP3.05
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (CID 43654645) is 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is O=c1ccnc(-c2ccc(SC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is HCLSSMOMLGCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2OS/c12-11(13,14)18-8-3-1-7(2-4-8)10-15-6-5-9(17)16-10/h1-6H,(H,15,16,17).
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 272.25 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 43654645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).