(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate

C9H11F3N2O3S2 — CID 155726640

IUPAC(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCCc1c(C)nc(SC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3S2/c1-4-6-5(2)13-8(18-3)14-7(6)17-19(15,16)9(10,11)12/h4H2,1-3H3
InChIKeyREWUKERZNURAFA-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.30
Rot. Bonds4

About (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate

(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 155726640) has the molecular formula C9H11F3N2O3S2 and a molecular weight of 316.33 g/mol. Its IUPAC name is (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID155726640
Molecular FormulaC9H11F3N2O3S2
Molecular Weight316.33 g/mol
Exact Mass316.02
IUPAC Name(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCCc1c(C)nc(SC)nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3S2/c1-4-6-5(2)13-8(18-3)14-7(6)17-19(15,16)9(10,11)12/h4H2,1-3H3
InChIKeyREWUKERZNURAFA-UHFFFAOYSA-N
XLogP2.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate (CID 155726640) is (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate is CCc1c(C)nc(SC)nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is REWUKERZNURAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S2/c1-4-6-5(2)13-8(18-3)14-7(6)17-19(15,16)9(10,11)12/h4H2,1-3H3.
What are the key properties of (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
(5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 316.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155726640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).