octyl thiophene-2-carboxylate

C13H20O2S — CID 574116

IUPACoctyl thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-6-7-10-15-13(14)12-9-8-11-16-12/h8-9,11H,2-7,10H2,1H3
InChIKeyXFZZQJMBWJMTED-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.27
Rot. Bonds8

About octyl thiophene-2-carboxylate

octyl thiophene-2-carboxylate (PubChem CID 574116) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is octyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameoctyl thiophene-2-carboxylate
PubChem CID574116
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Nameoctyl thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1cccs1
InChIInChI=1S/C13H20O2S/c1-2-3-4-5-6-7-10-15-13(14)12-9-8-11-16-12/h8-9,11H,2-7,10H2,1H3
InChIKeyXFZZQJMBWJMTED-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl thiophene-2-carboxylate?
The IUPAC name of octyl thiophene-2-carboxylate (CID 574116) is octyl thiophene-2-carboxylate.
What is the SMILES notation for octyl thiophene-2-carboxylate?
The canonical SMILES for octyl thiophene-2-carboxylate is CCCCCCCCOC(=O)c1cccs1.
What is the InChIKey of octyl thiophene-2-carboxylate?
The InChIKey is XFZZQJMBWJMTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-4-5-6-7-10-15-13(14)12-9-8-11-16-12/h8-9,11H,2-7,10H2,1H3.
What are the key properties of octyl thiophene-2-carboxylate?
octyl thiophene-2-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl thiophene-2-carboxylate is sourced from PubChem (CID 574116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).