3-bromo-2-butylsulfanylpyridine

C9H12BrNS — CID 61374881

IUPAC3-bromo-2-butylsulfanylpyridine
SMILESCCCCSc1ncccc1Br
InChIInChI=1S/C9H12BrNS/c1-2-3-7-12-9-8(10)5-4-6-11-9/h4-6H,2-3,7H2,1H3
InChIKeyXHQXVTOWMRTCOW-UHFFFAOYSA-N
MW246.17 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-2-butylsulfanylpyridine

3-bromo-2-butylsulfanylpyridine (PubChem CID 61374881) has the molecular formula C9H12BrNS and a molecular weight of 246.17 g/mol. Its IUPAC name is 3-bromo-2-butylsulfanylpyridine.

Molecular Properties

Compound Name3-bromo-2-butylsulfanylpyridine
PubChem CID61374881
Molecular FormulaC9H12BrNS
Molecular Weight246.17 g/mol
Exact Mass244.99
IUPAC Name3-bromo-2-butylsulfanylpyridine
SMILESCCCCSc1ncccc1Br
InChIInChI=1S/C9H12BrNS/c1-2-3-7-12-9-8(10)5-4-6-11-9/h4-6H,2-3,7H2,1H3
InChIKeyXHQXVTOWMRTCOW-UHFFFAOYSA-N
XLogP3.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-bromo-2-butylsulfanylpyridine?
The IUPAC name of 3-bromo-2-butylsulfanylpyridine (CID 61374881) is 3-bromo-2-butylsulfanylpyridine.
What is the SMILES notation for 3-bromo-2-butylsulfanylpyridine?
The canonical SMILES for 3-bromo-2-butylsulfanylpyridine is CCCCSc1ncccc1Br.
What is the InChIKey of 3-bromo-2-butylsulfanylpyridine?
The InChIKey is XHQXVTOWMRTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS/c1-2-3-7-12-9-8(10)5-4-6-11-9/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-bromo-2-butylsulfanylpyridine?
3-bromo-2-butylsulfanylpyridine has a molecular weight of 246.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butylsulfanylpyridine is sourced from PubChem (CID 61374881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).