5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole

C4H3F3N2O2S2 — CID 119095948

IUPAC5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-8-2(9-12-3)4(5,6)7/h1H3
InChIKeyTUQTZYWMKOQMBJ-UHFFFAOYSA-N
MW232.21 g/mol
LogP0.96
Rot. Bonds1

About 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole

5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 119095948) has the molecular formula C4H3F3N2O2S2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID119095948
Molecular FormulaC4H3F3N2O2S2
Molecular Weight232.21 g/mol
Exact Mass231.96
IUPAC Name5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-8-2(9-12-3)4(5,6)7/h1H3
InChIKeyTUQTZYWMKOQMBJ-UHFFFAOYSA-N
XLogP0.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 119095948) is 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole is CS(=O)(=O)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is TUQTZYWMKOQMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-8-2(9-12-3)4(5,6)7/h1H3.
What are the key properties of 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 232.21 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 119095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).