3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine

C13H12ClNOS — CID 63647867

IUPAC3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine
SMILESCSc1ccc(Oc2ncccc2CCl)cc1
InChIInChI=1S/C13H12ClNOS/c1-17-12-6-4-11(5-7-12)16-13-10(9-14)3-2-8-15-13/h2-8H,9H2,1H3
InChIKeyNHMHIQXXHVIJCD-UHFFFAOYSA-N
MW265.77 g/mol
LogP4.33
Rot. Bonds4

About 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine

3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine (PubChem CID 63647867) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine.

Molecular Properties

Compound Name3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine
PubChem CID63647867
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine
SMILESCSc1ccc(Oc2ncccc2CCl)cc1
InChIInChI=1S/C13H12ClNOS/c1-17-12-6-4-11(5-7-12)16-13-10(9-14)3-2-8-15-13/h2-8H,9H2,1H3
InChIKeyNHMHIQXXHVIJCD-UHFFFAOYSA-N
XLogP4.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine?
The IUPAC name of 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine (CID 63647867) is 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine.
What is the SMILES notation for 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine?
The canonical SMILES for 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine is CSc1ccc(Oc2ncccc2CCl)cc1.
What is the InChIKey of 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine?
The InChIKey is NHMHIQXXHVIJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-17-12-6-4-11(5-7-12)16-13-10(9-14)3-2-8-15-13/h2-8H,9H2,1H3.
What are the key properties of 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine?
3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine has a molecular weight of 265.77 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(4-methylsulfanylphenoxy)pyridine is sourced from PubChem (CID 63647867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).