3,5-diethyl-1,2,4-trithiolane

C6H12S3 — CID 520895

IUPAC3,5-diethyl-1,2,4-trithiolane
SMILESCCC1SSC(CC)S1
InChIInChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
InChIKeyWQXXXHMEBYGSBG-UHFFFAOYSA-N
MW180.36 g/mol
LogP3.59
Rot. Bonds2

About 3,5-diethyl-1,2,4-trithiolane

3,5-diethyl-1,2,4-trithiolane (PubChem CID 520895) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is 3,5-diethyl-1,2,4-trithiolane.

Molecular Properties

Compound Name3,5-diethyl-1,2,4-trithiolane
PubChem CID520895
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Name3,5-diethyl-1,2,4-trithiolane
SMILESCCC1SSC(CC)S1
InChIInChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3
InChIKeyWQXXXHMEBYGSBG-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diethyl-1,2,4-trithiolane 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 3,5-diethyl-1,2,4-trithiolane?
The IUPAC name of 3,5-diethyl-1,2,4-trithiolane (CID 520895) is 3,5-diethyl-1,2,4-trithiolane.
What is the SMILES notation for 3,5-diethyl-1,2,4-trithiolane?
The canonical SMILES for 3,5-diethyl-1,2,4-trithiolane is CCC1SSC(CC)S1.
What is the InChIKey of 3,5-diethyl-1,2,4-trithiolane?
The InChIKey is WQXXXHMEBYGSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,5-diethyl-1,2,4-trithiolane?
3,5-diethyl-1,2,4-trithiolane has a molecular weight of 180.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1,2,4-trithiolane is sourced from PubChem (CID 520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).