2-(2-phenylsulfanylphenyl)propanoic acid

C15H14O2S — CID 3041924

IUPAC2-(2-phenylsulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c1-11(15(16)17)13-9-5-6-10-14(13)18-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)
InChIKeyHKPDQCFSNKWQOH-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.03
Rot. Bonds4

About 2-(2-phenylsulfanylphenyl)propanoic acid

2-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 3041924) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID3041924
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-(2-phenylsulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C15H14O2S/c1-11(15(16)17)13-9-5-6-10-14(13)18-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)
InChIKeyHKPDQCFSNKWQOH-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(2-phenylsulfanylphenyl)propanoic acid (CID 3041924) is 2-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(2-phenylsulfanylphenyl)propanoic acid is CC(C(=O)O)c1ccccc1Sc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is HKPDQCFSNKWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11(15(16)17)13-9-5-6-10-14(13)18-12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17).
What are the key properties of 2-(2-phenylsulfanylphenyl)propanoic acid?
2-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 258.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 3041924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).