2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine

C12H18BrNO3S — CID 106726592

IUPAC2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine
SMILESCc1ccc(OCCS(=O)(=O)C(C)C)c(CBr)n1
InChIInChI=1S/C12H18BrNO3S/c1-9(2)18(15,16)7-6-17-12-5-4-10(3)14-11(12)8-13/h4-5,9H,6-8H2,1-3H3
InChIKeyQWBADALOMUVLQE-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.49
Rot. Bonds6

About 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine

2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine (PubChem CID 106726592) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine.

Molecular Properties

Compound Name2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine
PubChem CID106726592
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine
SMILESCc1ccc(OCCS(=O)(=O)C(C)C)c(CBr)n1
InChIInChI=1S/C12H18BrNO3S/c1-9(2)18(15,16)7-6-17-12-5-4-10(3)14-11(12)8-13/h4-5,9H,6-8H2,1-3H3
InChIKeyQWBADALOMUVLQE-UHFFFAOYSA-N
XLogP2.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.49
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-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine?
The IUPAC name of 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine (CID 106726592) is 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine.
What is the SMILES notation for 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine?
The canonical SMILES for 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine is Cc1ccc(OCCS(=O)(=O)C(C)C)c(CBr)n1.
What is the InChIKey of 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine?
The InChIKey is QWBADALOMUVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(2)18(15,16)7-6-17-12-5-4-10(3)14-11(12)8-13/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine?
2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine has a molecular weight of 336.25 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methyl-3-(2-propan-2-ylsulfonylethoxy)pyridine is sourced from PubChem (CID 106726592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).