(4-propylphenyl) thiophene-2-carboxylate

C14H14O2S — CID 734131

IUPAC(4-propylphenyl) thiophene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C14H14O2S/c1-2-4-11-6-8-12(9-7-11)16-14(15)13-5-3-10-17-13/h3,5-10H,2,4H2,1H3
InChIKeyHLOUXCNVTAPNCB-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.92
Rot. Bonds4

About (4-propylphenyl) thiophene-2-carboxylate

(4-propylphenyl) thiophene-2-carboxylate (PubChem CID 734131) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is (4-propylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) thiophene-2-carboxylate
PubChem CID734131
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name(4-propylphenyl) thiophene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C14H14O2S/c1-2-4-11-6-8-12(9-7-11)16-14(15)13-5-3-10-17-13/h3,5-10H,2,4H2,1H3
InChIKeyHLOUXCNVTAPNCB-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-propylphenyl) thiophene-2-carboxylate (CID 734131) is (4-propylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-propylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-propylphenyl) thiophene-2-carboxylate is CCCc1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of (4-propylphenyl) thiophene-2-carboxylate?
The InChIKey is HLOUXCNVTAPNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-2-4-11-6-8-12(9-7-11)16-14(15)13-5-3-10-17-13/h3,5-10H,2,4H2,1H3.
What are the key properties of (4-propylphenyl) thiophene-2-carboxylate?
(4-propylphenyl) thiophene-2-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 734131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).