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

C12H10F3NO2S — CID 66113916

IUPAC3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3NO2S/c1-7(4-11(17)18)19-10-3-2-9(12(13,14)15)5-8(10)6-16/h2-3,5,7H,4H2,1H3,(H,17,18)
InChIKeyCCHDASCDOQRMOD-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.53
Rot. Bonds4

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

3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid (PubChem CID 66113916) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
PubChem CID66113916
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H10F3NO2S/c1-7(4-11(17)18)19-10-3-2-9(12(13,14)15)5-8(10)6-16/h2-3,5,7H,4H2,1H3,(H,17,18)
InChIKeyCCHDASCDOQRMOD-UHFFFAOYSA-N
XLogP3.53
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.53
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]sulfanylbutanoic acid?
The IUPAC name of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid (CID 66113916) is 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is CCHDASCDOQRMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-7(4-11(17)18)19-10-3-2-9(12(13,14)15)5-8(10)6-16/h2-3,5,7H,4H2,1H3,(H,17,18).
What are the key properties of 3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
3-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 289.28 g/mol, XLogP of 3.53, 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]sulfanylbutanoic acid is sourced from PubChem (CID 66113916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).