3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine

C9H11BrClNS — CID 104777344

IUPAC3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine
SMILESCC(CCCl)Sc1ccncc1Br
InChIInChI=1S/C9H11BrClNS/c1-7(2-4-11)13-9-3-5-12-6-8(9)10/h3,5-7H,2,4H2,1H3
InChIKeyGTZFHXZEULGKKJ-UHFFFAOYSA-N
MW280.62 g/mol
LogP3.95
Rot. Bonds4

About 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine

3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine (PubChem CID 104777344) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine.

Molecular Properties

Compound Name3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine
PubChem CID104777344
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC Name3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine
SMILESCC(CCCl)Sc1ccncc1Br
InChIInChI=1S/C9H11BrClNS/c1-7(2-4-11)13-9-3-5-12-6-8(9)10/h3,5-7H,2,4H2,1H3
InChIKeyGTZFHXZEULGKKJ-UHFFFAOYSA-N
XLogP3.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-chlorobutan-2-ylsulfanyl)-3-methylpyridine
CID 66136522
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144
3-bromo-4-(3-chloropropylsulfanyl)pyridine
CID 104777345
5-bromo-2-(4-chlorobutan-2-ylsulfanyl)-4-methylpyridine
CID 114869452
2-(4-chlorobutan-2-ylsulfanyl)pyrimidine
CID 66137206
3-bromo-N-(4-chloro-1-methoxybutan-2-yl)pyridin-4-amine
CID 106154086
2-bromo-4-(4-chlorobutan-2-ylsulfanyl)benzonitrile
CID 107280477
3-chloro-6-(4-chlorobutan-2-ylsulfanyl)pyridazine
CID 66139217
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
4-bromo-3-(1-bromoethyl)pyridine
CID 119087167
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
4-(4-chlorobutan-2-ylsulfanyl)-N,N-dimethylpyrimidin-2-amine
CID 66136977

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine?
The IUPAC name of 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine (CID 104777344) is 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine.
What is the SMILES notation for 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine?
The canonical SMILES for 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine is CC(CCCl)Sc1ccncc1Br.
What is the InChIKey of 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine?
The InChIKey is GTZFHXZEULGKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c1-7(2-4-11)13-9-3-5-12-6-8(9)10/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine?
3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine has a molecular weight of 280.62 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chlorobutan-2-ylsulfanyl)pyridine is sourced from PubChem (CID 104777344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).