2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one

C9H7BrO2S — CID 130525027

IUPAC2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(c2csc(Br)c2)C1
InChIInChI=1S/C9H7BrO2S/c10-9-3-6(5-13-9)8-4-7(11)1-2-12-8/h1-3,5,8H,4H2
InChIKeyXYMRDZNHNUWABE-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.05
Rot. Bonds1

About 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one

2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one (PubChem CID 130525027) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one
PubChem CID130525027
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one
SMILESO=C1C=COC(c2csc(Br)c2)C1
InChIInChI=1S/C9H7BrO2S/c10-9-3-6(5-13-9)8-4-7(11)1-2-12-8/h1-3,5,8H,4H2
InChIKeyXYMRDZNHNUWABE-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one (CID 130525027) is 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one is O=C1C=COC(c2csc(Br)c2)C1.
What is the InChIKey of 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one?
The InChIKey is XYMRDZNHNUWABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-9-3-6(5-13-9)8-4-7(11)1-2-12-8/h1-3,5,8H,4H2.
What are the key properties of 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one?
2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one has a molecular weight of 259.12 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-3-yl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 130525027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).