4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine

C14H16N2S3 — CID 11688133

IUPAC4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine
SMILESc1cc(CCSSSCCc2ccncc2)ccn1
InChIInChI=1S/C14H16N2S3/c1-7-15-8-2-13(1)5-11-17-19-18-12-6-14-3-9-16-10-4-14/h1-4,7-10H,5-6,11-12H2
InChIKeyPQYBMSBIRQCURB-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.29
Rot. Bonds8

About 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine

4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine (PubChem CID 11688133) has the molecular formula C14H16N2S3 and a molecular weight of 308.50 g/mol. Its IUPAC name is 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine
PubChem CID11688133
Molecular FormulaC14H16N2S3
Molecular Weight308.50 g/mol
Exact Mass308.05
IUPAC Name4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine
SMILESc1cc(CCSSSCCc2ccncc2)ccn1
InChIInChI=1S/C14H16N2S3/c1-7-15-8-2-13(1)5-11-17-19-18-12-6-14-3-9-16-10-4-14/h1-4,7-10H,5-6,11-12H2
InChIKeyPQYBMSBIRQCURB-UHFFFAOYSA-N
XLogP4.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine?
The IUPAC name of 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine (CID 11688133) is 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine.
What is the SMILES notation for 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine?
The canonical SMILES for 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine is c1cc(CCSSSCCc2ccncc2)ccn1.
What is the InChIKey of 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine?
The InChIKey is PQYBMSBIRQCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S3/c1-7-15-8-2-13(1)5-11-17-19-18-12-6-14-3-9-16-10-4-14/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine?
4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine has a molecular weight of 308.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-pyridin-4-ylethyltrisulfanyl)ethyl]pyridine is sourced from PubChem (CID 11688133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).