1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C12H8F3N3OS — CID 2795626

IUPAC1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(C(F)(F)F)n1)c1cccnc1
InChIInChI=1S/C12H8F3N3OS/c13-12(14,15)10-3-5-17-11(18-10)20-7-9(19)8-2-1-4-16-6-8/h1-6H,7H2
InChIKeyOFJWAJXCTGHQCT-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.87
Rot. Bonds4

About 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 2795626) has the molecular formula C12H8F3N3OS and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID2795626
Molecular FormulaC12H8F3N3OS
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nccc(C(F)(F)F)n1)c1cccnc1
InChIInChI=1S/C12H8F3N3OS/c13-12(14,15)10-3-5-17-11(18-10)20-7-9(19)8-2-1-4-16-6-8/h1-6H,7H2
InChIKeyOFJWAJXCTGHQCT-UHFFFAOYSA-N
XLogP2.87
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 2795626) is 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nccc(C(F)(F)F)n1)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is OFJWAJXCTGHQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3OS/c13-12(14,15)10-3-5-17-11(18-10)20-7-9(19)8-2-1-4-16-6-8/h1-6H,7H2.
What are the key properties of 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 299.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 2795626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).