tert-butyl 5-formylthiophene-2-carboxylate

C10H12O3S — CID 21473735

IUPACtert-butyl 5-formylthiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C=O)s1
InChIInChI=1S/C10H12O3S/c1-10(2,3)13-9(12)8-5-4-7(6-11)14-8/h4-6H,1-3H3
InChIKeyAXGWEMGJOUIUMX-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 5-formylthiophene-2-carboxylate

tert-butyl 5-formylthiophene-2-carboxylate (PubChem CID 21473735) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is tert-butyl 5-formylthiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formylthiophene-2-carboxylate
PubChem CID21473735
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nametert-butyl 5-formylthiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C=O)s1
InChIInChI=1S/C10H12O3S/c1-10(2,3)13-9(12)8-5-4-7(6-11)14-8/h4-6H,1-3H3
InChIKeyAXGWEMGJOUIUMX-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formylthiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-formylthiophene-2-carboxylate (CID 21473735) is tert-butyl 5-formylthiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-formylthiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-formylthiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(C=O)s1.
What is the InChIKey of tert-butyl 5-formylthiophene-2-carboxylate?
The InChIKey is AXGWEMGJOUIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-10(2,3)13-9(12)8-5-4-7(6-11)14-8/h4-6H,1-3H3.
What are the key properties of tert-butyl 5-formylthiophene-2-carboxylate?
tert-butyl 5-formylthiophene-2-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formylthiophene-2-carboxylate is sourced from PubChem (CID 21473735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).