4-ethoxythiane-4-carbaldehyde

C8H14O2S — CID 105435940

IUPAC4-ethoxythiane-4-carbaldehyde
SMILESCCOC1(C=O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-2-10-8(7-9)3-5-11-6-4-8/h7H,2-6H2,1H3
InChIKeyCGNLKFCULMEMMQ-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.49
Rot. Bonds3

About 4-ethoxythiane-4-carbaldehyde

4-ethoxythiane-4-carbaldehyde (PubChem CID 105435940) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 4-ethoxythiane-4-carbaldehyde.

Molecular Properties

Compound Name4-ethoxythiane-4-carbaldehyde
PubChem CID105435940
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name4-ethoxythiane-4-carbaldehyde
SMILESCCOC1(C=O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-2-10-8(7-9)3-5-11-6-4-8/h7H,2-6H2,1H3
InChIKeyCGNLKFCULMEMMQ-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.49
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-ethoxythiane-4-carbaldehyde?
The IUPAC name of 4-ethoxythiane-4-carbaldehyde (CID 105435940) is 4-ethoxythiane-4-carbaldehyde.
What is the SMILES notation for 4-ethoxythiane-4-carbaldehyde?
The canonical SMILES for 4-ethoxythiane-4-carbaldehyde is CCOC1(C=O)CCSCC1.
What is the InChIKey of 4-ethoxythiane-4-carbaldehyde?
The InChIKey is CGNLKFCULMEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-10-8(7-9)3-5-11-6-4-8/h7H,2-6H2,1H3.
What are the key properties of 4-ethoxythiane-4-carbaldehyde?
4-ethoxythiane-4-carbaldehyde has a molecular weight of 174.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxythiane-4-carbaldehyde is sourced from PubChem (CID 105435940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).