3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid

C15H13FO2S — CID 23046542

IUPAC3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid
SMILESO=C(O)C(S)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H13FO2S/c16-12-8-6-11(7-9-12)13(14(19)15(17)18)10-4-2-1-3-5-10/h1-9,13-14,19H,(H,17,18)
InChIKeySNLXBGXUPQSELX-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid

3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid (PubChem CID 23046542) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid
PubChem CID23046542
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid
SMILESO=C(O)C(S)C(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H13FO2S/c16-12-8-6-11(7-9-12)13(14(19)15(17)18)10-4-2-1-3-5-10/h1-9,13-14,19H,(H,17,18)
InChIKeySNLXBGXUPQSELX-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid (CID 23046542) is 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid is O=C(O)C(S)C(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid?
The InChIKey is SNLXBGXUPQSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c16-12-8-6-11(7-9-12)13(14(19)15(17)18)10-4-2-1-3-5-10/h1-9,13-14,19H,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid?
3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-phenyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 23046542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).