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2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H9F3N2OS — CID 135561638

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-4(2)15-7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyIWSSOGQYZVKMGF-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.29
Rot. Bonds2

About 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561638) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561638
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-4(2)15-7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14)
InChIKeyIWSSOGQYZVKMGF-UHFFFAOYSA-N
XLogP2.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561638) is 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)Sc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is IWSSOGQYZVKMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-4(2)15-7-12-5(8(9,10)11)3-6(14)13-7/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 238.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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