5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine

C9H11BrClNO2S — CID 79718523

IUPAC5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine
SMILESCc1cc(Br)cnc1S(=O)(=O)CCCCl
InChIInChI=1S/C9H11BrClNO2S/c1-7-5-8(10)6-12-9(7)15(13,14)4-2-3-11/h5-6H,2-4H2,1H3
InChIKeyUQEXHPOIODAKEX-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.56
Rot. Bonds4

About 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine

5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine (PubChem CID 79718523) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine.

Molecular Properties

Compound Name5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine
PubChem CID79718523
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Name5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine
SMILESCc1cc(Br)cnc1S(=O)(=O)CCCCl
InChIInChI=1S/C9H11BrClNO2S/c1-7-5-8(10)6-12-9(7)15(13,14)4-2-3-11/h5-6H,2-4H2,1H3
InChIKeyUQEXHPOIODAKEX-UHFFFAOYSA-N
XLogP2.56
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine?
The IUPAC name of 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine (CID 79718523) is 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine.
What is the SMILES notation for 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine?
The canonical SMILES for 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine is Cc1cc(Br)cnc1S(=O)(=O)CCCCl.
What is the InChIKey of 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine?
The InChIKey is UQEXHPOIODAKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-7-5-8(10)6-12-9(7)15(13,14)4-2-3-11/h5-6H,2-4H2,1H3.
What are the key properties of 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine?
5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine has a molecular weight of 312.62 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloropropylsulfonyl)-3-methylpyridine is sourced from PubChem (CID 79718523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).