5-(3-methoxypropyl)thiolan-3-one

C8H14O2S — CID 68563340

IUPAC5-(3-methoxypropyl)thiolan-3-one
SMILESCOCCCC1CC(=O)CS1
InChIInChI=1S/C8H14O2S/c1-10-4-2-3-8-5-7(9)6-11-8/h8H,2-6H2,1H3
InChIKeyISJBENJXGQZVDB-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.49
Rot. Bonds4

About 5-(3-methoxypropyl)thiolan-3-one

5-(3-methoxypropyl)thiolan-3-one (PubChem CID 68563340) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 5-(3-methoxypropyl)thiolan-3-one.

Molecular Properties

Compound Name5-(3-methoxypropyl)thiolan-3-one
PubChem CID68563340
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name5-(3-methoxypropyl)thiolan-3-one
SMILESCOCCCC1CC(=O)CS1
InChIInChI=1S/C8H14O2S/c1-10-4-2-3-8-5-7(9)6-11-8/h8H,2-6H2,1H3
InChIKeyISJBENJXGQZVDB-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3-methoxypropyl)thiolan-3-one 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 5-(3-methoxypropyl)thiolan-3-one?
The IUPAC name of 5-(3-methoxypropyl)thiolan-3-one (CID 68563340) is 5-(3-methoxypropyl)thiolan-3-one.
What is the SMILES notation for 5-(3-methoxypropyl)thiolan-3-one?
The canonical SMILES for 5-(3-methoxypropyl)thiolan-3-one is COCCCC1CC(=O)CS1.
What is the InChIKey of 5-(3-methoxypropyl)thiolan-3-one?
The InChIKey is ISJBENJXGQZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-4-2-3-8-5-7(9)6-11-8/h8H,2-6H2,1H3.
What are the key properties of 5-(3-methoxypropyl)thiolan-3-one?
5-(3-methoxypropyl)thiolan-3-one has a molecular weight of 174.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)thiolan-3-one is sourced from PubChem (CID 68563340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).