5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

C6H4F3NO3S — CID 162420752

IUPAC5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSC(F)(F)F)on1
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14-2-3-1-4(5(11)12)10-13-3/h1H,2H2,(H,11,12)
InChIKeyIFRAKNKQBXZFKI-UHFFFAOYSA-N
MW227.16 g/mol
LogP2.13
Rot. Bonds3

About 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 162420752) has the molecular formula C6H4F3NO3S and a molecular weight of 227.16 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID162420752
Molecular FormulaC6H4F3NO3S
Molecular Weight227.16 g/mol
Exact Mass226.99
IUPAC Name5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSC(F)(F)F)on1
InChIInChI=1S/C6H4F3NO3S/c7-6(8,9)14-2-3-1-4(5(11)12)10-13-3/h1H,2H2,(H,11,12)
InChIKeyIFRAKNKQBXZFKI-UHFFFAOYSA-N
XLogP2.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 162420752) is 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSC(F)(F)F)on1.
What is the InChIKey of 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is IFRAKNKQBXZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3S/c7-6(8,9)14-2-3-1-4(5(11)12)10-13-3/h1H,2H2,(H,11,12).
What are the key properties of 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 227.16 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 162420752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).