5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid

C12H9ClO2S — CID 28941890

IUPAC5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S/c1-7-5-10(12(14)15)16-11(7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,14,15)
InChIKeyJQDXTMXFHHOYRH-UHFFFAOYSA-N
MW252.72 g/mol
LogP4.08
Rot. Bonds2

About 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid

5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 28941890) has the molecular formula C12H9ClO2S and a molecular weight of 252.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID28941890
Molecular FormulaC12H9ClO2S
Molecular Weight252.72 g/mol
Exact Mass252.00
IUPAC Name5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1-c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S/c1-7-5-10(12(14)15)16-11(7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,14,15)
InChIKeyJQDXTMXFHHOYRH-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid (CID 28941890) is 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is JQDXTMXFHHOYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO2S/c1-7-5-10(12(14)15)16-11(7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid?
5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 252.72 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 28941890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).