1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one

C7H5F3N2O2S — CID 71410136

IUPAC1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)n1c(C(F)(F)F)cc(=O)[nH]c1=S
InChIInChI=1S/C7H5F3N2O2S/c1-3(13)12-4(7(8,9)10)2-5(14)11-6(12)15/h2H,1H3,(H,11,14,15)
InChIKeyIDOJQSDIEGVATM-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.58
Rot. Bonds

About 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one

1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 71410136) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID71410136
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Name1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)n1c(C(F)(F)F)cc(=O)[nH]c1=S
InChIInChI=1S/C7H5F3N2O2S/c1-3(13)12-4(7(8,9)10)2-5(14)11-6(12)15/h2H,1H3,(H,11,14,15)
InChIKeyIDOJQSDIEGVATM-UHFFFAOYSA-N
XLogP1.58
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one (CID 71410136) is 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is CC(=O)n1c(C(F)(F)F)cc(=O)[nH]c1=S.
What is the InChIKey of 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IDOJQSDIEGVATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c1-3(13)12-4(7(8,9)10)2-5(14)11-6(12)15/h2H,1H3,(H,11,14,15).
What are the key properties of 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one?
1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 238.19 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-sulfanylidene-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 71410136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).