3-methyl-5-pentyl-1,2,4-trithiolane

C8H16S3 — CID 22212051

IUPAC3-methyl-5-pentyl-1,2,4-trithiolane
SMILESCCCCCC1SSC(C)S1
InChIInChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
InChIKeyMLOZURMZWJZSCN-UHFFFAOYSA-N
MW208.42 g/mol
LogP4.37
Rot. Bonds4

About 3-methyl-5-pentyl-1,2,4-trithiolane

3-methyl-5-pentyl-1,2,4-trithiolane (PubChem CID 22212051) has the molecular formula C8H16S3 and a molecular weight of 208.42 g/mol. Its IUPAC name is 3-methyl-5-pentyl-1,2,4-trithiolane.

Molecular Properties

Compound Name3-methyl-5-pentyl-1,2,4-trithiolane
PubChem CID22212051
Molecular FormulaC8H16S3
Molecular Weight208.42 g/mol
Exact Mass208.04
IUPAC Name3-methyl-5-pentyl-1,2,4-trithiolane
SMILESCCCCCC1SSC(C)S1
InChIInChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3
InChIKeyMLOZURMZWJZSCN-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pentyl-1,2,4-trithiolane?
The IUPAC name of 3-methyl-5-pentyl-1,2,4-trithiolane (CID 22212051) is 3-methyl-5-pentyl-1,2,4-trithiolane.
What is the SMILES notation for 3-methyl-5-pentyl-1,2,4-trithiolane?
The canonical SMILES for 3-methyl-5-pentyl-1,2,4-trithiolane is CCCCCC1SSC(C)S1.
What is the InChIKey of 3-methyl-5-pentyl-1,2,4-trithiolane?
The InChIKey is MLOZURMZWJZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S3/c1-3-4-5-6-8-9-7(2)10-11-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-5-pentyl-1,2,4-trithiolane?
3-methyl-5-pentyl-1,2,4-trithiolane has a molecular weight of 208.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pentyl-1,2,4-trithiolane is sourced from PubChem (CID 22212051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).