2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone

C11H12BrNOS — CID 104799279

IUPAC2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1CCCS1
InChIInChI=1S/C11H12BrNOS/c12-8-3-4-9(13-7-8)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2
InChIKeyIHGRPMMZNAQZOI-UHFFFAOYSA-N
MW286.19 g/mol
LogP2.85
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone (PubChem CID 104799279) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone
PubChem CID104799279
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1CCCS1
InChIInChI=1S/C11H12BrNOS/c12-8-3-4-9(13-7-8)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2
InChIKeyIHGRPMMZNAQZOI-UHFFFAOYSA-N
XLogP2.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone (CID 104799279) is 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone is O=C(Cc1ccc(Br)cn1)C1CCCS1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone?
The InChIKey is IHGRPMMZNAQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c12-8-3-4-9(13-7-8)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone has a molecular weight of 286.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 104799279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).