4-(oxan-4-yl)thiophene-2-carbaldehyde

C10H12O2S — CID 82399467

IUPAC4-(oxan-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1cc(C2CCOCC2)cs1
InChIInChI=1S/C10H12O2S/c11-6-10-5-9(7-13-10)8-1-3-12-4-2-8/h5-8H,1-4H2
InChIKeyAWZLQPNZILWIMC-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.45
Rot. Bonds2

About 4-(oxan-4-yl)thiophene-2-carbaldehyde

4-(oxan-4-yl)thiophene-2-carbaldehyde (PubChem CID 82399467) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-(oxan-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(oxan-4-yl)thiophene-2-carbaldehyde
PubChem CID82399467
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name4-(oxan-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1cc(C2CCOCC2)cs1
InChIInChI=1S/C10H12O2S/c11-6-10-5-9(7-13-10)8-1-3-12-4-2-8/h5-8H,1-4H2
InChIKeyAWZLQPNZILWIMC-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 4-(oxan-4-yl)thiophene-2-carbaldehyde (CID 82399467) is 4-(oxan-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 4-(oxan-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 4-(oxan-4-yl)thiophene-2-carbaldehyde is O=Cc1cc(C2CCOCC2)cs1.
What is the InChIKey of 4-(oxan-4-yl)thiophene-2-carbaldehyde?
The InChIKey is AWZLQPNZILWIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c11-6-10-5-9(7-13-10)8-1-3-12-4-2-8/h5-8H,1-4H2.
What are the key properties of 4-(oxan-4-yl)thiophene-2-carbaldehyde?
4-(oxan-4-yl)thiophene-2-carbaldehyde has a molecular weight of 196.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 82399467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).