3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid

C11H10FNO2S — CID 79519684

IUPAC3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1cccc(F)c1C#N
InChIInChI=1S/C11H10FNO2S/c1-7(5-11(14)15)16-10-4-2-3-9(12)8(10)6-13/h2-4,7H,5H2,1H3,(H,14,15)
InChIKeyCXTJDRGGSHONCF-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.65
Rot. Bonds4

About 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid

3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid (PubChem CID 79519684) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
PubChem CID79519684
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1cccc(F)c1C#N
InChIInChI=1S/C11H10FNO2S/c1-7(5-11(14)15)16-10-4-2-3-9(12)8(10)6-13/h2-4,7H,5H2,1H3,(H,14,15)
InChIKeyCXTJDRGGSHONCF-UHFFFAOYSA-N
XLogP2.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid (CID 79519684) is 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1cccc(F)c1C#N.
What is the InChIKey of 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is CXTJDRGGSHONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c1-7(5-11(14)15)16-10-4-2-3-9(12)8(10)6-13/h2-4,7H,5H2,1H3,(H,14,15).
What are the key properties of 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid?
3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 79519684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).