2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid

C6H11FO3S — CID 79366625

IUPAC2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(F)C(=O)O
InChIInChI=1S/C6H11FO3S/c1-11-3-2-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)
InChIKeyNBEGIQOGIUQANN-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.52
Rot. Bonds5

About 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid

2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid (PubChem CID 79366625) has the molecular formula C6H11FO3S and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
PubChem CID79366625
Molecular FormulaC6H11FO3S
Molecular Weight182.22 g/mol
Exact Mass182.04
IUPAC Name2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(F)C(=O)O
InChIInChI=1S/C6H11FO3S/c1-11-3-2-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)
InChIKeyNBEGIQOGIUQANN-UHFFFAOYSA-N
XLogP0.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The IUPAC name of 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid (CID 79366625) is 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid is CSCCC(O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
The InChIKey is NBEGIQOGIUQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO3S/c1-11-3-2-4(8)5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid?
2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 79366625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).