2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine

C11H16ClNO2S — CID 104522954

IUPAC2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine
SMILESCc1ccc(CC(Cl)C(C)S(C)(=O)=O)nc1
InChIInChI=1S/C11H16ClNO2S/c1-8-4-5-10(13-7-8)6-11(12)9(2)16(3,14)15/h4-5,7,9,11H,6H2,1-3H3
InChIKeyIHKIJEKQKSOHTM-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.97
Rot. Bonds4

About 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine

2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine (PubChem CID 104522954) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine.

Molecular Properties

Compound Name2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine
PubChem CID104522954
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine
SMILESCc1ccc(CC(Cl)C(C)S(C)(=O)=O)nc1
InChIInChI=1S/C11H16ClNO2S/c1-8-4-5-10(13-7-8)6-11(12)9(2)16(3,14)15/h4-5,7,9,11H,6H2,1-3H3
InChIKeyIHKIJEKQKSOHTM-UHFFFAOYSA-N
XLogP1.97
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.97
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 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine?
The IUPAC name of 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine (CID 104522954) is 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine.
What is the SMILES notation for 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine?
The canonical SMILES for 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine is Cc1ccc(CC(Cl)C(C)S(C)(=O)=O)nc1.
What is the InChIKey of 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine?
The InChIKey is IHKIJEKQKSOHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8-4-5-10(13-7-8)6-11(12)9(2)16(3,14)15/h4-5,7,9,11H,6H2,1-3H3.
What are the key properties of 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine?
2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine has a molecular weight of 261.77 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylsulfonylbutyl)-5-methylpyridine is sourced from PubChem (CID 104522954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).