2-bromo-5-tert-butylsulfanylpyridine

C9H12BrNS — CID 18427286

IUPAC2-bromo-5-tert-butylsulfanylpyridine
SMILESCC(C)(C)Sc1ccc(Br)nc1
InChIInChI=1S/C9H12BrNS/c1-9(2,3)12-7-4-5-8(10)11-6-7/h4-6H,1-3H3
InChIKeyGKGZZHUDUNVXGA-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.73
Rot. Bonds1

About 2-bromo-5-tert-butylsulfanylpyridine

2-bromo-5-tert-butylsulfanylpyridine (PubChem CID 18427286) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-bromo-5-tert-butylsulfanylpyridine.

Molecular Properties

Compound Name2-bromo-5-tert-butylsulfanylpyridine
PubChem CID18427286
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name2-bromo-5-tert-butylsulfanylpyridine
SMILESCC(C)(C)Sc1ccc(Br)nc1
InChIInChI=1S/C9H12BrNS/c1-9(2,3)12-7-4-5-8(10)11-6-7/h4-6H,1-3H3
InChIKeyGKGZZHUDUNVXGA-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.73
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 2-bromo-5-tert-butylsulfanylpyridine?
The IUPAC name of 2-bromo-5-tert-butylsulfanylpyridine (CID 18427286) is 2-bromo-5-tert-butylsulfanylpyridine.
What is the SMILES notation for 2-bromo-5-tert-butylsulfanylpyridine?
The canonical SMILES for 2-bromo-5-tert-butylsulfanylpyridine is CC(C)(C)Sc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-tert-butylsulfanylpyridine?
The InChIKey is GKGZZHUDUNVXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-9(2,3)12-7-4-5-8(10)11-6-7/h4-6H,1-3H3.
What are the key properties of 2-bromo-5-tert-butylsulfanylpyridine?
2-bromo-5-tert-butylsulfanylpyridine has a molecular weight of 246.17 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butylsulfanylpyridine is sourced from PubChem (CID 18427286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).