3-thiophen-3-ylbenzoic acid

C11H8O2S — CID 4047610

IUPAC3-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)
InChIKeyJYLQNWVVMDHMRQ-UHFFFAOYSA-N
MW204.25 g/mol
LogP3.11
Rot. Bonds2

About 3-thiophen-3-ylbenzoic acid

3-thiophen-3-ylbenzoic acid (PubChem CID 4047610) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name3-thiophen-3-ylbenzoic acid
PubChem CID4047610
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name3-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)
InChIKeyJYLQNWVVMDHMRQ-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-ylbenzoic acid?
The IUPAC name of 3-thiophen-3-ylbenzoic acid (CID 4047610) is 3-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 3-thiophen-3-ylbenzoic acid?
The canonical SMILES for 3-thiophen-3-ylbenzoic acid is O=C(O)c1cccc(-c2ccsc2)c1.
What is the InChIKey of 3-thiophen-3-ylbenzoic acid?
The InChIKey is JYLQNWVVMDHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13).
What are the key properties of 3-thiophen-3-ylbenzoic acid?
3-thiophen-3-ylbenzoic acid has a molecular weight of 204.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 4047610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).