5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C13H10F3NO3S — CID 11461267

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-1-2-8(4-9)6-21-7-10-5-11(12(18)19)17-20-10/h1-5H,6-7H2,(H,18,19)
InChIKeyAKWIBTWGOPNVAI-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.83
Rot. Bonds5

About 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 11461267) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID11461267
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-1-2-8(4-9)6-21-7-10-5-11(12(18)19)17-20-10/h1-5H,6-7H2,(H,18,19)
InChIKeyAKWIBTWGOPNVAI-UHFFFAOYSA-N
XLogP3.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 11461267) is 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSCc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is AKWIBTWGOPNVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-1-2-8(4-9)6-21-7-10-5-11(12(18)19)17-20-10/h1-5H,6-7H2,(H,18,19).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 11461267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).