2-(4-ethoxythiepan-4-yl)acetaldehyde

C10H18O2S — CID 105454880

IUPAC2-(4-ethoxythiepan-4-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCSCC1
InChIInChI=1S/C10H18O2S/c1-2-12-10(5-7-11)4-3-8-13-9-6-10/h7H,2-6,8-9H2,1H3
InChIKeyJFQCETKSKNMTQO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-ethoxythiepan-4-yl)acetaldehyde

2-(4-ethoxythiepan-4-yl)acetaldehyde (PubChem CID 105454880) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(4-ethoxythiepan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-ethoxythiepan-4-yl)acetaldehyde
PubChem CID105454880
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-(4-ethoxythiepan-4-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCSCC1
InChIInChI=1S/C10H18O2S/c1-2-12-10(5-7-11)4-3-8-13-9-6-10/h7H,2-6,8-9H2,1H3
InChIKeyJFQCETKSKNMTQO-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxythiepan-4-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxythiepan-4-yl)acetaldehyde?
The IUPAC name of 2-(4-ethoxythiepan-4-yl)acetaldehyde (CID 105454880) is 2-(4-ethoxythiepan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(4-ethoxythiepan-4-yl)acetaldehyde?
The canonical SMILES for 2-(4-ethoxythiepan-4-yl)acetaldehyde is CCOC1(CC=O)CCCSCC1.
What is the InChIKey of 2-(4-ethoxythiepan-4-yl)acetaldehyde?
The InChIKey is JFQCETKSKNMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-12-10(5-7-11)4-3-8-13-9-6-10/h7H,2-6,8-9H2,1H3.
What are the key properties of 2-(4-ethoxythiepan-4-yl)acetaldehyde?
2-(4-ethoxythiepan-4-yl)acetaldehyde has a molecular weight of 202.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxythiepan-4-yl)acetaldehyde is sourced from PubChem (CID 105454880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).