3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C11H8F3NO2S — CID 43331040

IUPAC3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1SCCC(=O)O
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-4-3-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyFQYFBFJSUDJACJ-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.14
Rot. Bonds4

About 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid

3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 43331040) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID43331040
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1SCCC(=O)O
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-4-3-10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyFQYFBFJSUDJACJ-UHFFFAOYSA-N
XLogP3.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 43331040) is 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid is N#Cc1cc(C(F)(F)F)ccc1SCCC(=O)O.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is FQYFBFJSUDJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)8-1-2-9(7(5-8)6-15)18-4-3-10(16)17/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 43331040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).