2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid

C11H10FNO2S — CID 105355072

IUPAC2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C11H10FNO2S/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyDQFKCSVZGGBZBH-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.65
Rot. Bonds4

About 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid

2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid (PubChem CID 105355072) has the molecular formula C11H10FNO2S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
PubChem CID105355072
Molecular FormulaC11H10FNO2S
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C11H10FNO2S/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15)
InChIKeyDQFKCSVZGGBZBH-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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Related Compounds

2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
CID 122069883
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
2-(2,4-difluorophenyl)sulfanylbutanamide
CID 62899928
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
2-(2,5-difluorophenyl)sulfanylpentanoic acid
CID 83037818
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid (CID 105355072) is 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid is CCC(Sc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is DQFKCSVZGGBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2S/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid?
2-(2-cyano-4-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 2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).