2-(trifluoromethylsulfonylmethyl)-1,3-thiazole

C5H4F3NO2S2 — CID 131036120

IUPAC2-(trifluoromethylsulfonylmethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nccs1)C(F)(F)F
InChIInChI=1S/C5H4F3NO2S2/c6-5(7,8)13(10,11)3-4-9-1-2-12-4/h1-2H,3H2
InChIKeyJXPADHAZZKOQNF-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.58
Rot. Bonds2

About 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole

2-(trifluoromethylsulfonylmethyl)-1,3-thiazole (PubChem CID 131036120) has the molecular formula C5H4F3NO2S2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylmethyl)-1,3-thiazole
PubChem CID131036120
Molecular FormulaC5H4F3NO2S2
Molecular Weight231.22 g/mol
Exact Mass230.96
IUPAC Name2-(trifluoromethylsulfonylmethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1nccs1)C(F)(F)F
InChIInChI=1S/C5H4F3NO2S2/c6-5(7,8)13(10,11)3-4-9-1-2-12-4/h1-2H,3H2
InChIKeyJXPADHAZZKOQNF-UHFFFAOYSA-N
XLogP1.58
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole (CID 131036120) is 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole is O=S(=O)(Cc1nccs1)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole?
The InChIKey is JXPADHAZZKOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2S2/c6-5(7,8)13(10,11)3-4-9-1-2-12-4/h1-2H,3H2.
What are the key properties of 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole?
2-(trifluoromethylsulfonylmethyl)-1,3-thiazole has a molecular weight of 231.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 131036120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).