2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine

C10H13BrClNO2S — CID 155660490

IUPAC2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cc(CCCCl)cnc1Br
InChIInChI=1S/C10H13BrClNO2S/c1-2-16(14,15)9-6-8(4-3-5-12)7-13-10(9)11/h6-7H,2-5H2,1H3
InChIKeyBACXHIUIOFIVFY-UHFFFAOYSA-N
MW326.64 g/mol
LogP2.81
Rot. Bonds5

About 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine

2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine (PubChem CID 155660490) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine.

Molecular Properties

Compound Name2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine
PubChem CID155660490
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cc(CCCCl)cnc1Br
InChIInChI=1S/C10H13BrClNO2S/c1-2-16(14,15)9-6-8(4-3-5-12)7-13-10(9)11/h6-7H,2-5H2,1H3
InChIKeyBACXHIUIOFIVFY-UHFFFAOYSA-N
XLogP2.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine?
The IUPAC name of 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine (CID 155660490) is 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine.
What is the SMILES notation for 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine?
The canonical SMILES for 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine is CCS(=O)(=O)c1cc(CCCCl)cnc1Br.
What is the InChIKey of 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine?
The InChIKey is BACXHIUIOFIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-2-16(14,15)9-6-8(4-3-5-12)7-13-10(9)11/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine?
2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine has a molecular weight of 326.64 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-chloropropyl)-3-ethylsulfonylpyridine is sourced from PubChem (CID 155660490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).