4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine

C10H14ClNO2S — CID 66139233

IUPAC4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine
SMILESCc1cnccc1S(=O)(=O)C(C)CCCl
InChIInChI=1S/C10H14ClNO2S/c1-8-7-12-6-4-10(8)15(13,14)9(2)3-5-11/h4,6-7,9H,3,5H2,1-2H3
InChIKeyAEMHGZOXIZYTAB-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.18
Rot. Bonds4

About 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine

4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine (PubChem CID 66139233) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine.

Molecular Properties

Compound Name4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine
PubChem CID66139233
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine
SMILESCc1cnccc1S(=O)(=O)C(C)CCCl
InChIInChI=1S/C10H14ClNO2S/c1-8-7-12-6-4-10(8)15(13,14)9(2)3-5-11/h4,6-7,9H,3,5H2,1-2H3
InChIKeyAEMHGZOXIZYTAB-UHFFFAOYSA-N
XLogP2.18
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.18
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 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine?
The IUPAC name of 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine (CID 66139233) is 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine.
What is the SMILES notation for 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine?
The canonical SMILES for 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine is Cc1cnccc1S(=O)(=O)C(C)CCCl.
What is the InChIKey of 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine?
The InChIKey is AEMHGZOXIZYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-8-7-12-6-4-10(8)15(13,14)9(2)3-5-11/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine?
4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine has a molecular weight of 247.75 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-ylsulfonyl)-3-methylpyridine is sourced from PubChem (CID 66139233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).