hexyl thiophene-2-carboxylate

C11H16O2S — CID 574113

IUPAChexyl thiophene-2-carboxylate
SMILESCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-8-13-11(12)10-7-6-9-14-10/h6-7,9H,2-5,8H2,1H3
InChIKeyPJYCYAKGVCZVQF-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.49
Rot. Bonds6

About hexyl thiophene-2-carboxylate

hexyl thiophene-2-carboxylate (PubChem CID 574113) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is hexyl thiophene-2-carboxylate.

Molecular Properties

Compound Namehexyl thiophene-2-carboxylate
PubChem CID574113
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Namehexyl thiophene-2-carboxylate
SMILESCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-8-13-11(12)10-7-6-9-14-10/h6-7,9H,2-5,8H2,1H3
InChIKeyPJYCYAKGVCZVQF-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl thiophene-2-carboxylate?
The IUPAC name of hexyl thiophene-2-carboxylate (CID 574113) is hexyl thiophene-2-carboxylate.
What is the SMILES notation for hexyl thiophene-2-carboxylate?
The canonical SMILES for hexyl thiophene-2-carboxylate is CCCCCCOC(=O)c1cccs1.
What is the InChIKey of hexyl thiophene-2-carboxylate?
The InChIKey is PJYCYAKGVCZVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-4-5-8-13-11(12)10-7-6-9-14-10/h6-7,9H,2-5,8H2,1H3.
What are the key properties of hexyl thiophene-2-carboxylate?
hexyl thiophene-2-carboxylate has a molecular weight of 212.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl thiophene-2-carboxylate is sourced from PubChem (CID 574113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).