5-prop-2-enylthiophene-2-carboxylic acid

C8H8O2S — CID 10702256

IUPAC5-prop-2-enylthiophene-2-carboxylic acid
SMILESC=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C8H8O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h2,4-5H,1,3H2,(H,9,10)
InChIKeyBKHLYYPNCVFACB-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.17
Rot. Bonds3

About 5-prop-2-enylthiophene-2-carboxylic acid

5-prop-2-enylthiophene-2-carboxylic acid (PubChem CID 10702256) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 5-prop-2-enylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-prop-2-enylthiophene-2-carboxylic acid
PubChem CID10702256
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name5-prop-2-enylthiophene-2-carboxylic acid
SMILESC=CCc1ccc(C(=O)O)s1
InChIInChI=1S/C8H8O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h2,4-5H,1,3H2,(H,9,10)
InChIKeyBKHLYYPNCVFACB-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enylthiophene-2-carboxylic acid?
The IUPAC name of 5-prop-2-enylthiophene-2-carboxylic acid (CID 10702256) is 5-prop-2-enylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-prop-2-enylthiophene-2-carboxylic acid?
The canonical SMILES for 5-prop-2-enylthiophene-2-carboxylic acid is C=CCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-prop-2-enylthiophene-2-carboxylic acid?
The InChIKey is BKHLYYPNCVFACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h2,4-5H,1,3H2,(H,9,10).
What are the key properties of 5-prop-2-enylthiophene-2-carboxylic acid?
5-prop-2-enylthiophene-2-carboxylic acid has a molecular weight of 168.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enylthiophene-2-carboxylic acid is sourced from PubChem (CID 10702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).