4-(2-hydroperoxysulfanylethyl)pyridine

C7H9NO2S — CID 58942791

IUPAC4-(2-hydroperoxysulfanylethyl)pyridine
SMILESOOSCCc1ccncc1
InChIInChI=1S/C7H9NO2S/c9-10-11-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyPZVRLWABYCJACP-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.76
Rot. Bonds4

About 4-(2-hydroperoxysulfanylethyl)pyridine

4-(2-hydroperoxysulfanylethyl)pyridine (PubChem CID 58942791) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-(2-hydroperoxysulfanylethyl)pyridine.

Molecular Properties

Compound Name4-(2-hydroperoxysulfanylethyl)pyridine
PubChem CID58942791
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name4-(2-hydroperoxysulfanylethyl)pyridine
SMILESOOSCCc1ccncc1
InChIInChI=1S/C7H9NO2S/c9-10-11-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyPZVRLWABYCJACP-UHFFFAOYSA-N
XLogP1.76
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(trioxidanylsulfanyl)ethyl]pyridine
CID 59019041
4-(2-methoxysulfanylethyl)pyridine
CID 144565327
2-pyridin-4-ylethylsulfanylformic acid
CID 174570931
ethane;4-(2-methylsulfanylethyl)pyridine
CID 166136938
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
3-(2-pyridin-4-ylethylsulfanyl)propanoate
CID 7047441
4-(2-ethylsulfanylethyl)pyridine
CID 2255980
3-(2-pyridin-4-ylethylsulfanyl)propanal
CID 142108413
[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
CID 68980283
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696
3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
CID 66219281

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroperoxysulfanylethyl)pyridine?
The IUPAC name of 4-(2-hydroperoxysulfanylethyl)pyridine (CID 58942791) is 4-(2-hydroperoxysulfanylethyl)pyridine.
What is the SMILES notation for 4-(2-hydroperoxysulfanylethyl)pyridine?
The canonical SMILES for 4-(2-hydroperoxysulfanylethyl)pyridine is OOSCCc1ccncc1.
What is the InChIKey of 4-(2-hydroperoxysulfanylethyl)pyridine?
The InChIKey is PZVRLWABYCJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-10-11-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2.
What are the key properties of 4-(2-hydroperoxysulfanylethyl)pyridine?
4-(2-hydroperoxysulfanylethyl)pyridine has a molecular weight of 171.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroperoxysulfanylethyl)pyridine is sourced from PubChem (CID 58942791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).