2-(4-methoxythiepan-4-yl)acetaldehyde

C9H16O2S — CID 105443349

IUPAC2-(4-methoxythiepan-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCCSCC1
InChIInChI=1S/C9H16O2S/c1-11-9(4-6-10)3-2-7-12-8-5-9/h6H,2-5,7-8H2,1H3
InChIKeyPRNSWUMNBPZVML-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.88
Rot. Bonds3

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

2-(4-methoxythiepan-4-yl)acetaldehyde (PubChem CID 105443349) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(4-methoxythiepan-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxythiepan-4-yl)acetaldehyde
PubChem CID105443349
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(4-methoxythiepan-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCCSCC1
InChIInChI=1S/C9H16O2S/c1-11-9(4-6-10)3-2-7-12-8-5-9/h6H,2-5,7-8H2,1H3
InChIKeyPRNSWUMNBPZVML-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methoxythiepan-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-methoxythiepan-4-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxythiepan-4-yl)acetaldehyde (CID 105443349) is 2-(4-methoxythiepan-4-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxythiepan-4-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxythiepan-4-yl)acetaldehyde is COC1(CC=O)CCCSCC1.
What is the InChIKey of 2-(4-methoxythiepan-4-yl)acetaldehyde?
The InChIKey is PRNSWUMNBPZVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(4-6-10)3-2-7-12-8-5-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 2-(4-methoxythiepan-4-yl)acetaldehyde?
2-(4-methoxythiepan-4-yl)acetaldehyde has a molecular weight of 188.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxythiepan-4-yl)acetaldehyde is sourced from PubChem (CID 105443349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).