2-(octyldisulfanyl)pyridine

C13H21NS2 — CID 141482874

IUPAC2-(octyldisulfanyl)pyridine
SMILESCCCCCCCCSSc1ccccn1
InChIInChI=1S/C13H21NS2/c1-2-3-4-5-6-9-12-15-16-13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyLWUZKOBXVGUAMP-UHFFFAOYSA-N
MW255.45 g/mol
LogP5.18
Rot. Bonds9

About 2-(octyldisulfanyl)pyridine

2-(octyldisulfanyl)pyridine (PubChem CID 141482874) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is 2-(octyldisulfanyl)pyridine.

Molecular Properties

Compound Name2-(octyldisulfanyl)pyridine
PubChem CID141482874
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC Name2-(octyldisulfanyl)pyridine
SMILESCCCCCCCCSSc1ccccn1
InChIInChI=1S/C13H21NS2/c1-2-3-4-5-6-9-12-15-16-13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyLWUZKOBXVGUAMP-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.45
LogP ≤ 55.18
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 2-(octyldisulfanyl)pyridine?
The IUPAC name of 2-(octyldisulfanyl)pyridine (CID 141482874) is 2-(octyldisulfanyl)pyridine.
What is the SMILES notation for 2-(octyldisulfanyl)pyridine?
The canonical SMILES for 2-(octyldisulfanyl)pyridine is CCCCCCCCSSc1ccccn1.
What is the InChIKey of 2-(octyldisulfanyl)pyridine?
The InChIKey is LWUZKOBXVGUAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-2-3-4-5-6-9-12-15-16-13-10-7-8-11-14-13/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 2-(octyldisulfanyl)pyridine?
2-(octyldisulfanyl)pyridine has a molecular weight of 255.45 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)pyridine is sourced from PubChem (CID 141482874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).