2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine

C11H16ClNO3S — CID 66106022

IUPAC2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine
SMILESCCOc1cccc(S(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C11H16ClNO3S/c1-3-16-10-5-4-6-11(13-10)17(14,15)8-9(2)7-12/h4-6,9H,3,7-8H2,1-2H3
InChIKeyFZUWXEQMFOTUGG-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.13
Rot. Bonds6

About 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine

2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine (PubChem CID 66106022) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine
PubChem CID66106022
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine
SMILESCCOc1cccc(S(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C11H16ClNO3S/c1-3-16-10-5-4-6-11(13-10)17(14,15)8-9(2)7-12/h4-6,9H,3,7-8H2,1-2H3
InChIKeyFZUWXEQMFOTUGG-UHFFFAOYSA-N
XLogP2.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine?
The IUPAC name of 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine (CID 66106022) is 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine is CCOc1cccc(S(=O)(=O)CC(C)CCl)n1.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine?
The InChIKey is FZUWXEQMFOTUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-3-16-10-5-4-6-11(13-10)17(14,15)8-9(2)7-12/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine?
2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine has a molecular weight of 277.77 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)sulfonyl-6-ethoxypyridine is sourced from PubChem (CID 66106022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).