5-Butylthiophene-2-carboxylic acid

C9H12O2S — CID 12326223

IUPAC5-butylthiophene-2-carboxylic acid
SMILESCCCCC1=CC=C(S1)C(=O)O
InChIInChI=1S/C9H12O2S/c1-2-3-4-7-5-6-8(12-7)9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyZIPCXUIHYUTKFR-UHFFFAOYSA-N
MW184.26 g/mol
LogP3.20
Rot. Bonds4

About 5-Butylthiophene-2-carboxylic acid

5-Butylthiophene-2-carboxylic acid (PubChem CID 12326223) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-butylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-Butylthiophene-2-carboxylic acid
PubChem CID12326223
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name5-butylthiophene-2-carboxylic acid
SMILESCCCCC1=CC=C(S1)C(=O)O
InChIInChI=1S/C9H12O2S/c1-2-3-4-7-5-6-8(12-7)9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyZIPCXUIHYUTKFR-UHFFFAOYSA-N
XLogP3.20
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity159

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-Butylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Thiophenecarboxylic acid
CID 10700
2,5-Thiophenedicarboxylic acid
CID 20273
5-(Methylsulfanyl)thiophene-2-carboxylic acid
CID 714372
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
5-Methylthiophene-2-carboxylic acid
CID 74713
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
3-(2-Thenoyl)propionic acid
CID 78385
4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid
CID 770980
5-Acetylthiophene-2-carboxylic acid
CID 3742727
5-Tert-butylthiophene-2-carboxylic acid
CID 458349

Frequently Asked Questions

What is the IUPAC name of 5-Butylthiophene-2-carboxylic acid?
The IUPAC name of 5-Butylthiophene-2-carboxylic acid (CID 12326223) is 5-butylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-Butylthiophene-2-carboxylic acid?
The canonical SMILES for 5-Butylthiophene-2-carboxylic acid is CCCCC1=CC=C(S1)C(=O)O.
What is the InChIKey of 5-Butylthiophene-2-carboxylic acid?
The InChIKey is ZIPCXUIHYUTKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-3-4-7-5-6-8(12-7)9(10)11/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-Butylthiophene-2-carboxylic acid?
5-Butylthiophene-2-carboxylic acid has a molecular weight of 184.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Butylthiophene-2-carboxylic acid is sourced from PubChem (CID 12326223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).