3-bromo-2-chloro-5-phenylsulfanylpyridine

C11H7BrClNS — CID 135067558

IUPAC3-bromo-2-chloro-5-phenylsulfanylpyridine
SMILESClc1ncc(Sc2ccccc2)cc1Br
InChIInChI=1S/C11H7BrClNS/c12-10-6-9(7-14-11(10)13)15-8-4-2-1-3-5-8/h1-7H
InChIKeyWTWDKKCJSUYHKK-UHFFFAOYSA-N
MW300.61 g/mol
LogP4.65
Rot. Bonds2

About 3-bromo-2-chloro-5-phenylsulfanylpyridine

3-bromo-2-chloro-5-phenylsulfanylpyridine (PubChem CID 135067558) has the molecular formula C11H7BrClNS and a molecular weight of 300.61 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-phenylsulfanylpyridine.

Molecular Properties

Compound Name3-bromo-2-chloro-5-phenylsulfanylpyridine
PubChem CID135067558
Molecular FormulaC11H7BrClNS
Molecular Weight300.61 g/mol
Exact Mass298.92
IUPAC Name3-bromo-2-chloro-5-phenylsulfanylpyridine
SMILESClc1ncc(Sc2ccccc2)cc1Br
InChIInChI=1S/C11H7BrClNS/c12-10-6-9(7-14-11(10)13)15-8-4-2-1-3-5-8/h1-7H
InChIKeyWTWDKKCJSUYHKK-UHFFFAOYSA-N
XLogP4.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-phenylsulfanylpyridine?
The IUPAC name of 3-bromo-2-chloro-5-phenylsulfanylpyridine (CID 135067558) is 3-bromo-2-chloro-5-phenylsulfanylpyridine.
What is the SMILES notation for 3-bromo-2-chloro-5-phenylsulfanylpyridine?
The canonical SMILES for 3-bromo-2-chloro-5-phenylsulfanylpyridine is Clc1ncc(Sc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-2-chloro-5-phenylsulfanylpyridine?
The InChIKey is WTWDKKCJSUYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNS/c12-10-6-9(7-14-11(10)13)15-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 3-bromo-2-chloro-5-phenylsulfanylpyridine?
3-bromo-2-chloro-5-phenylsulfanylpyridine has a molecular weight of 300.61 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-phenylsulfanylpyridine is sourced from PubChem (CID 135067558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).