3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid

C15H13FO2S — CID 1042825

IUPAC3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Sc1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-12-6-2-4-8-14(12)19-13-7-3-1-5-11(13)9-10-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyHGWZLZIKLAYUTC-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.99
Rot. Bonds5

About 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid

3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid (PubChem CID 1042825) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid
PubChem CID1042825
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Sc1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-12-6-2-4-8-14(12)19-13-7-3-1-5-11(13)9-10-15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyHGWZLZIKLAYUTC-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid (CID 1042825) is 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid is O=C(O)CCc1ccccc1Sc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid?
The InChIKey is HGWZLZIKLAYUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c16-12-6-2-4-8-14(12)19-13-7-3-1-5-11(13)9-10-15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid?
3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylphenyl]propanoic acid is sourced from PubChem (CID 1042825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).