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

C13H12F3NO2S — CID 105355295

IUPAC2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(C(F)(F)F)cc1C#N)C(=O)O
InChIInChI=1S/C13H12F3NO2S/c1-7(2)11(12(18)19)20-10-4-3-9(13(14,15)16)5-8(10)6-17/h3-5,7,11H,1-2H3,(H,18,19)
InChIKeyIRAVTFVWKKEBHJ-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.78
Rot. Bonds4

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

2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105355295) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid
PubChem CID105355295
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(C(F)(F)F)cc1C#N)C(=O)O
InChIInChI=1S/C13H12F3NO2S/c1-7(2)11(12(18)19)20-10-4-3-9(13(14,15)16)5-8(10)6-17/h3-5,7,11H,1-2H3,(H,18,19)
InChIKeyIRAVTFVWKKEBHJ-UHFFFAOYSA-N
XLogP3.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid (CID 105355295) is 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1ccc(C(F)(F)F)cc1C#N)C(=O)O.
What is the InChIKey of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is IRAVTFVWKKEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-7(2)11(12(18)19)20-10-4-3-9(13(14,15)16)5-8(10)6-17/h3-5,7,11H,1-2H3,(H,18,19).
What are the key properties of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid?
2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).