4-[2-(trioxidanylsulfanyl)ethyl]pyridine

C7H9NO3S — CID 59019041

IUPAC4-[2-(trioxidanylsulfanyl)ethyl]pyridine
SMILESOOOSCCc1ccncc1
InChIInChI=1S/C7H9NO3S/c9-10-11-12-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyQVYOAAPMFOZTRB-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.69
Rot. Bonds5

About 4-[2-(trioxidanylsulfanyl)ethyl]pyridine

4-[2-(trioxidanylsulfanyl)ethyl]pyridine (PubChem CID 59019041) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-[2-(trioxidanylsulfanyl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-(trioxidanylsulfanyl)ethyl]pyridine
PubChem CID59019041
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-[2-(trioxidanylsulfanyl)ethyl]pyridine
SMILESOOOSCCc1ccncc1
InChIInChI=1S/C7H9NO3S/c9-10-11-12-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
InChIKeyQVYOAAPMFOZTRB-UHFFFAOYSA-N
XLogP1.69
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroperoxysulfanylethyl)pyridine
CID 58942791
4-(2-methoxysulfanylethyl)pyridine
CID 144565327
ethane;4-(2-methylsulfanylethyl)pyridine
CID 166136938
2-pyridin-4-ylethylsulfanylformic acid
CID 174570931
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-(2-ethylsulfanylethyl)pyridine
CID 2255980
3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
CID 66219281
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696
3-(2-pyridin-4-ylethylsulfanyl)propanoate
CID 7047441
4-(2-pyridin-4-ylethyl)pyridine;4-(3-pyridin-4-ylpropyl)pyridine
CID 161134187
4-[2-[(2R)-butan-2-yl]sulfanylethyl]pyridine
CID 92969622

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trioxidanylsulfanyl)ethyl]pyridine?
The IUPAC name of 4-[2-(trioxidanylsulfanyl)ethyl]pyridine (CID 59019041) is 4-[2-(trioxidanylsulfanyl)ethyl]pyridine.
What is the SMILES notation for 4-[2-(trioxidanylsulfanyl)ethyl]pyridine?
The canonical SMILES for 4-[2-(trioxidanylsulfanyl)ethyl]pyridine is OOOSCCc1ccncc1.
What is the InChIKey of 4-[2-(trioxidanylsulfanyl)ethyl]pyridine?
The InChIKey is QVYOAAPMFOZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c9-10-11-12-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2.
What are the key properties of 4-[2-(trioxidanylsulfanyl)ethyl]pyridine?
4-[2-(trioxidanylsulfanyl)ethyl]pyridine has a molecular weight of 187.22 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trioxidanylsulfanyl)ethyl]pyridine is sourced from PubChem (CID 59019041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).