5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine

C10H13BrClNS — CID 114869452

IUPAC5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine
SMILESCc1cc(SC(C)CCCl)ncc1Br
InChIInChI=1S/C10H13BrClNS/c1-7-5-10(13-6-9(7)11)14-8(2)3-4-12/h5-6,8H,3-4H2,1-2H3
InChIKeyODRLOGYVQPOMAC-UHFFFAOYSA-N
MW294.65 g/mol
LogP4.26
Rot. Bonds4

About 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine

5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine (PubChem CID 114869452) has the molecular formula C10H13BrClNS and a molecular weight of 294.65 g/mol. Its IUPAC name is 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine.

Molecular Properties

Compound Name5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine
PubChem CID114869452
Molecular FormulaC10H13BrClNS
Molecular Weight294.65 g/mol
Exact Mass292.96
IUPAC Name5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine
SMILESCc1cc(SC(C)CCCl)ncc1Br
InChIInChI=1S/C10H13BrClNS/c1-7-5-10(13-6-9(7)11)14-8(2)3-4-12/h5-6,8H,3-4H2,1-2H3
InChIKeyODRLOGYVQPOMAC-UHFFFAOYSA-N
XLogP4.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine?
The IUPAC name of 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine (CID 114869452) is 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine.
What is the SMILES notation for 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine?
The canonical SMILES for 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine is Cc1cc(SC(C)CCCl)ncc1Br.
What is the InChIKey of 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine?
The InChIKey is ODRLOGYVQPOMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNS/c1-7-5-10(13-6-9(7)11)14-8(2)3-4-12/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine?
5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine has a molecular weight of 294.65 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine is sourced from PubChem (CID 114869452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).