4-bromo-2-(2-methylsulfanylethoxy)pyridine

C8H10BrNOS — CID 170784646

IUPAC4-bromo-2-(2-methylsulfanylethoxy)pyridine
SMILESCSCCOc1cc(Br)ccn1
InChIInChI=1S/C8H10BrNOS/c1-12-5-4-11-8-6-7(9)2-3-10-8/h2-3,6H,4-5H2,1H3
InChIKeyWNRDXMMWUPFRGD-UHFFFAOYSA-N
MW248.14 g/mol
LogP2.59
Rot. Bonds4

About 4-bromo-2-(2-methylsulfanylethoxy)pyridine

4-bromo-2-(2-methylsulfanylethoxy)pyridine (PubChem CID 170784646) has the molecular formula C8H10BrNOS and a molecular weight of 248.14 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfanylethoxy)pyridine.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfanylethoxy)pyridine
PubChem CID170784646
Molecular FormulaC8H10BrNOS
Molecular Weight248.14 g/mol
Exact Mass246.97
IUPAC Name4-bromo-2-(2-methylsulfanylethoxy)pyridine
SMILESCSCCOc1cc(Br)ccn1
InChIInChI=1S/C8H10BrNOS/c1-12-5-4-11-8-6-7(9)2-3-10-8/h2-3,6H,4-5H2,1H3
InChIKeyWNRDXMMWUPFRGD-UHFFFAOYSA-N
XLogP2.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfanylethoxy)pyridine?
The IUPAC name of 4-bromo-2-(2-methylsulfanylethoxy)pyridine (CID 170784646) is 4-bromo-2-(2-methylsulfanylethoxy)pyridine.
What is the SMILES notation for 4-bromo-2-(2-methylsulfanylethoxy)pyridine?
The canonical SMILES for 4-bromo-2-(2-methylsulfanylethoxy)pyridine is CSCCOc1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-(2-methylsulfanylethoxy)pyridine?
The InChIKey is WNRDXMMWUPFRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNOS/c1-12-5-4-11-8-6-7(9)2-3-10-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-bromo-2-(2-methylsulfanylethoxy)pyridine?
4-bromo-2-(2-methylsulfanylethoxy)pyridine has a molecular weight of 248.14 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfanylethoxy)pyridine is sourced from PubChem (CID 170784646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).