2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid

C16H15FO2S — CID 150079419

IUPAC2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid
SMILESCSc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C16H15FO2S/c1-10(16(18)19)11-6-7-14(15(17)9-11)12-4-3-5-13(8-12)20-2/h3-10H,1-2H3,(H,18,19)
InChIKeyDQYKOSXGXPTBMD-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.40
Rot. Bonds4

About 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid

2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid (PubChem CID 150079419) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid
PubChem CID150079419
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Name2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid
SMILESCSc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C16H15FO2S/c1-10(16(18)19)11-6-7-14(15(17)9-11)12-4-3-5-13(8-12)20-2/h3-10H,1-2H3,(H,18,19)
InChIKeyDQYKOSXGXPTBMD-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid (CID 150079419) is 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid is CSc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1.
What is the InChIKey of 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid?
The InChIKey is DQYKOSXGXPTBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-10(16(18)19)11-6-7-14(15(17)9-11)12-4-3-5-13(8-12)20-2/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid?
2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 150079419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).