2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid

C13H14FNO3S — CID 107885678

IUPAC2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FNO3S/c1-8(2)12(13(16)17)19(18)7-9-3-4-11(14)10(5-9)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyFKGUFFLSHFXECL-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.06
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid

2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid (PubChem CID 107885678) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
PubChem CID107885678
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FNO3S/c1-8(2)12(13(16)17)19(18)7-9-3-4-11(14)10(5-9)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyFKGUFFLSHFXECL-UHFFFAOYSA-N
XLogP2.06
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
CID 107894584
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
2-fluoro-5-[[methyl(1-methylsulfinylpropan-2-yl)amino]methyl]benzonitrile
CID 75509229
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
2-methoxy-5-(3-methylbutan-2-ylsulfinylmethyl)benzonitrile
CID 103825955

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid (CID 107885678) is 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid?
The InChIKey is FKGUFFLSHFXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-8(2)12(13(16)17)19(18)7-9-3-4-11(14)10(5-9)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid?
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid is sourced from PubChem (CID 107885678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).