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

C10H20S3 — CID 71350468

IUPAC3,5-dibutyl-1,2,4-trithiolane
SMILESCCCCC1SSC(CCCC)S1
InChIInChI=1S/C10H20S3/c1-3-5-7-9-11-10(13-12-9)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUIWXUNQMNBYBPE-UHFFFAOYSA-N
MW236.47 g/mol
LogP5.15
Rot. Bonds6

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

3,5-dibutyl-1,2,4-trithiolane (PubChem CID 71350468) has the molecular formula C10H20S3 and a molecular weight of 236.47 g/mol. Its IUPAC name is 3,5-dibutyl-1,2,4-trithiolane.

Molecular Properties

Compound Name3,5-dibutyl-1,2,4-trithiolane
PubChem CID71350468
Molecular FormulaC10H20S3
Molecular Weight236.47 g/mol
Exact Mass236.07
IUPAC Name3,5-dibutyl-1,2,4-trithiolane
SMILESCCCCC1SSC(CCCC)S1
InChIInChI=1S/C10H20S3/c1-3-5-7-9-11-10(13-12-9)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyUIWXUNQMNBYBPE-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-1,2,4-trithiolane?
The IUPAC name of 3,5-dibutyl-1,2,4-trithiolane (CID 71350468) is 3,5-dibutyl-1,2,4-trithiolane.
What is the SMILES notation for 3,5-dibutyl-1,2,4-trithiolane?
The canonical SMILES for 3,5-dibutyl-1,2,4-trithiolane is CCCCC1SSC(CCCC)S1.
What is the InChIKey of 3,5-dibutyl-1,2,4-trithiolane?
The InChIKey is UIWXUNQMNBYBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S3/c1-3-5-7-9-11-10(13-12-9)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 3,5-dibutyl-1,2,4-trithiolane?
3,5-dibutyl-1,2,4-trithiolane has a molecular weight of 236.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-1,2,4-trithiolane is sourced from PubChem (CID 71350468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).