2-(butyldisulfanyl)pyridine

C9H13NS2 — CID 45116400

IUPAC2-(butyldisulfanyl)pyridine
SMILESCCCCSSc1ccccn1
InChIInChI=1S/C9H13NS2/c1-2-3-8-11-12-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3
InChIKeyFFXYVVMUPFZHBT-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.62
Rot. Bonds5

About 2-(butyldisulfanyl)pyridine

2-(butyldisulfanyl)pyridine (PubChem CID 45116400) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-(butyldisulfanyl)pyridine.

Molecular Properties

Compound Name2-(butyldisulfanyl)pyridine
PubChem CID45116400
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name2-(butyldisulfanyl)pyridine
SMILESCCCCSSc1ccccn1
InChIInChI=1S/C9H13NS2/c1-2-3-8-11-12-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3
InChIKeyFFXYVVMUPFZHBT-UHFFFAOYSA-N
XLogP3.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.62
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-(butyldisulfanyl)pyridine?
The IUPAC name of 2-(butyldisulfanyl)pyridine (CID 45116400) is 2-(butyldisulfanyl)pyridine.
What is the SMILES notation for 2-(butyldisulfanyl)pyridine?
The canonical SMILES for 2-(butyldisulfanyl)pyridine is CCCCSSc1ccccn1.
What is the InChIKey of 2-(butyldisulfanyl)pyridine?
The InChIKey is FFXYVVMUPFZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-2-3-8-11-12-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(butyldisulfanyl)pyridine?
2-(butyldisulfanyl)pyridine has a molecular weight of 199.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyldisulfanyl)pyridine is sourced from PubChem (CID 45116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).