2-phenyl-3-thiophen-3-ylpropanoic acid

C13H12O2S — CID 3959503

IUPAC2-phenyl-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-13(15)12(8-10-6-7-16-9-10)11-4-2-1-3-5-11/h1-7,9,12H,8H2,(H,14,15)
InChIKeyMPBHYCUKJHFAII-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.16
Rot. Bonds4

About 2-phenyl-3-thiophen-3-ylpropanoic acid

2-phenyl-3-thiophen-3-ylpropanoic acid (PubChem CID 3959503) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-phenyl-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name2-phenyl-3-thiophen-3-ylpropanoic acid
PubChem CID3959503
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name2-phenyl-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C13H12O2S/c14-13(15)12(8-10-6-7-16-9-10)11-4-2-1-3-5-11/h1-7,9,12H,8H2,(H,14,15)
InChIKeyMPBHYCUKJHFAII-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 2-phenyl-3-thiophen-3-ylpropanoic acid (CID 3959503) is 2-phenyl-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 2-phenyl-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 2-phenyl-3-thiophen-3-ylpropanoic acid is O=C(O)C(Cc1ccsc1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-thiophen-3-ylpropanoic acid?
The InChIKey is MPBHYCUKJHFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(15)12(8-10-6-7-16-9-10)11-4-2-1-3-5-11/h1-7,9,12H,8H2,(H,14,15).
What are the key properties of 2-phenyl-3-thiophen-3-ylpropanoic acid?
2-phenyl-3-thiophen-3-ylpropanoic acid has a molecular weight of 232.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 3959503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).