3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C12H12F3NO2S — CID 155744119

IUPAC3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCSCc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H12F3NO2S/c1-19-7-8-2-4-9(5-3-8)10-6-11(17,18-16-10)12(13,14)15/h2-5,17H,6-7H2,1H3
InChIKeyIHZWZFQBSLPYLY-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.92
Rot. Bonds3

About 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155744119) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155744119
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESCSCc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C12H12F3NO2S/c1-19-7-8-2-4-9(5-3-8)10-6-11(17,18-16-10)12(13,14)15/h2-5,17H,6-7H2,1H3
InChIKeyIHZWZFQBSLPYLY-UHFFFAOYSA-N
XLogP2.92
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155744119) is 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is CSCc1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is IHZWZFQBSLPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c1-19-7-8-2-4-9(5-3-8)10-6-11(17,18-16-10)12(13,14)15/h2-5,17H,6-7H2,1H3.
What are the key properties of 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 291.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155744119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).