[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium

C7H4F3N2O2S+ — CID 174284576

IUPAC[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium
SMILESO=Cc1cc(C(F)(F)F)nc(C[S+]=O)n1
InChIInChI=1S/C7H4F3N2O2S/c8-7(9,10)5-1-4(2-13)11-6(12-5)3-15-14/h1-2H,3H2/q+1
InChIKeyXPQJNAYFAFKFLS-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.24
Rot. Bonds3

About [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium

[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium (PubChem CID 174284576) has the molecular formula C7H4F3N2O2S+ and a molecular weight of 237.18 g/mol. Its IUPAC name is [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium.

Molecular Properties

Compound Name[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium
PubChem CID174284576
Molecular FormulaC7H4F3N2O2S+
Molecular Weight237.18 g/mol
Exact Mass236.99
IUPAC Name[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium
SMILESO=Cc1cc(C(F)(F)F)nc(C[S+]=O)n1
InChIInChI=1S/C7H4F3N2O2S/c8-7(9,10)5-1-4(2-13)11-6(12-5)3-15-14/h1-2H,3H2/q+1
InChIKeyXPQJNAYFAFKFLS-UHFFFAOYSA-N
XLogP1.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium?
The IUPAC name of [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium (CID 174284576) is [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium.
What is the SMILES notation for [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium?
The canonical SMILES for [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium is O=Cc1cc(C(F)(F)F)nc(C[S+]=O)n1.
What is the InChIKey of [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium?
The InChIKey is XPQJNAYFAFKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N2O2S/c8-7(9,10)5-1-4(2-13)11-6(12-5)3-15-14/h1-2H,3H2/q+1.
What are the key properties of [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium?
[4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium has a molecular weight of 237.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl-oxosulfanium is sourced from PubChem (CID 174284576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).