3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole

C5H6F3NO2S2 — CID 137442374

IUPAC3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole
SMILESO=S(=O)(CC(F)(F)F)N1C=CSC1
InChIInChI=1S/C5H6F3NO2S2/c6-5(7,8)3-13(10,11)9-1-2-12-4-9/h1-2H,3-4H2
InChIKeyPTQGMFHCCOEPKY-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.36
Rot. Bonds2

About 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole

3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole (PubChem CID 137442374) has the molecular formula C5H6F3NO2S2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole
PubChem CID137442374
Molecular FormulaC5H6F3NO2S2
Molecular Weight233.24 g/mol
Exact Mass232.98
IUPAC Name3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole
SMILESO=S(=O)(CC(F)(F)F)N1C=CSC1
InChIInChI=1S/C5H6F3NO2S2/c6-5(7,8)3-13(10,11)9-1-2-12-4-9/h1-2H,3-4H2
InChIKeyPTQGMFHCCOEPKY-UHFFFAOYSA-N
XLogP1.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole (CID 137442374) is 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole is O=S(=O)(CC(F)(F)F)N1C=CSC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole?
The InChIKey is PTQGMFHCCOEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2S2/c6-5(7,8)3-13(10,11)9-1-2-12-4-9/h1-2H,3-4H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole?
3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole has a molecular weight of 233.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfonyl)-2H-1,3-thiazole is sourced from PubChem (CID 137442374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).