3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C16H12F3NO2S — CID 155413344

IUPAC3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3)cc2)=NO1
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)15(21)10-14(20-22-15)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyXRYYDDIQFOKEMB-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.21
Rot. Bonds3

About 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155413344) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155413344
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3)cc2)=NO1
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)15(21)10-14(20-22-15)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-9,21H,10H2
InChIKeyXRYYDDIQFOKEMB-UHFFFAOYSA-N
XLogP4.21
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155413344) is 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Sc3ccccc3)cc2)=NO1.
What is the InChIKey of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is XRYYDDIQFOKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c17-16(18,19)15(21)10-14(20-22-15)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-9,21H,10H2.
What are the key properties of 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 339.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylsulfanylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155413344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).