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

C7H7F3N2O3S2 — CID 10880718

IUPAC(6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc(C)cc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3S2/c1-4-3-5(12-6(11-4)16-2)15-17(13,14)7(8,9)10/h3H,1-2H3
InChIKeyLIGXRIBFGXLFBK-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.74
Rot. Bonds3

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

(6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 10880718) has the molecular formula C7H7F3N2O3S2 and a molecular weight of 288.27 g/mol. Its IUPAC name is (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID10880718
Molecular FormulaC7H7F3N2O3S2
Molecular Weight288.27 g/mol
Exact Mass287.99
IUPAC Name(6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc(C)cc(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O3S2/c1-4-3-5(12-6(11-4)16-2)15-17(13,14)7(8,9)10/h3H,1-2H3
InChIKeyLIGXRIBFGXLFBK-UHFFFAOYSA-N
XLogP1.74
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.74
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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Related Compounds

4-Methoxy-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidine
CID 248064
Phosphonothioic acid, methyl-, O-(2-(ethylthio)-6-methyl-4-pyrimidinyl) O-methyl ester
CID 114255
Acetone O2-[6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]oxime
CID 700477
4-(Difluoromethoxy)-6-methyl-2-(methylsulfanyl)pyrimidine
CID 694382
4-Methoxy-2-methylsulfonyl-6-trifluoromethylpyrimidine
CID 14280157
4-Ethoxy-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 14280158
(2,6-Dimethylpyrimidin-4-yl) trifluoromethanesulfonate
CID 15658300
[6-Methyl-2-(trifluoromethylsulfonyloxy)pyrimidin-4-yl] trifluoromethanesulfonate
CID 10916132
Diethoxy-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxy-sulfanylidene-lambda5-phosphane
CID 14735406
4-(Difluoromethoxy)-2-(difluoromethylsulfanyl)-6-methylpyrimidine
CID 12276598
2-Methylsulfonyl-4-difluoromethoxy-6-methylpyrimidine
CID 13491821
2-Methylsulfinyl-4-difluoromethoxy-6-methylpyrimidine
CID 13491826

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate (CID 10880718) is (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate is CSc1nc(C)cc(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is LIGXRIBFGXLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3S2/c1-4-3-5(12-6(11-4)16-2)15-17(13,14)7(8,9)10/h3H,1-2H3.
What are the key properties of (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate?
(6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 288.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-methylsulfanylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10880718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).