5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine

C8H9F3N2O2S — CID 67212782

IUPAC5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H9F3N2O2S/c1-16(14,15)3-2-6-4-12-7(13-5-6)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyCDWQBROYPRQBAS-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.08
Rot. Bonds3

About 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine

5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 67212782) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
PubChem CID67212782
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H9F3N2O2S/c1-16(14,15)3-2-6-4-12-7(13-5-6)8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyCDWQBROYPRQBAS-UHFFFAOYSA-N
XLogP1.08
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine (CID 67212782) is 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)CCc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is CDWQBROYPRQBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-16(14,15)3-2-6-4-12-7(13-5-6)8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine?
5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 254.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 67212782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).