2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid

C15H19FO3S — CID 21093950

IUPAC2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESCSc1ccc(C(CC2CCOCC2)C(=O)O)cc1F
InChIInChI=1S/C15H19FO3S/c1-20-14-3-2-11(9-13(14)16)12(15(17)18)8-10-4-6-19-7-5-10/h2-3,9-10,12H,4-8H2,1H3,(H,17,18)
InChIKeyAUIJDNIPLFXNKQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.53
Rot. Bonds5

About 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid

2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 21093950) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID21093950
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESCSc1ccc(C(CC2CCOCC2)C(=O)O)cc1F
InChIInChI=1S/C15H19FO3S/c1-20-14-3-2-11(9-13(14)16)12(15(17)18)8-10-4-6-19-7-5-10/h2-3,9-10,12H,4-8H2,1H3,(H,17,18)
InChIKeyAUIJDNIPLFXNKQ-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid (CID 21093950) is 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid is CSc1ccc(C(CC2CCOCC2)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is AUIJDNIPLFXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-20-14-3-2-11(9-13(14)16)12(15(17)18)8-10-4-6-19-7-5-10/h2-3,9-10,12H,4-8H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 21093950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).