2-bromo-2H-thiophen-5-one

C4H3BrOS — CID 602030

IUPAC2-bromo-2H-thiophen-5-one
SMILESO=C1C=CC(Br)S1
InChIInChI=1S/C4H3BrOS/c5-3-1-2-4(6)7-3/h1-3H
InChIKeyITXASWFLRBVJME-UHFFFAOYSA-N
MW179.04 g/mol
LogP1.54
Rot. Bonds

About 2-bromo-2H-thiophen-5-one

2-bromo-2H-thiophen-5-one (PubChem CID 602030) has the molecular formula C4H3BrOS and a molecular weight of 179.04 g/mol. Its IUPAC name is 2-bromo-2H-thiophen-5-one.

Molecular Properties

Compound Name2-bromo-2H-thiophen-5-one
PubChem CID602030
Molecular FormulaC4H3BrOS
Molecular Weight179.04 g/mol
Exact Mass177.91
IUPAC Name2-bromo-2H-thiophen-5-one
SMILESO=C1C=CC(Br)S1
InChIInChI=1S/C4H3BrOS/c5-3-1-2-4(6)7-3/h1-3H
InChIKeyITXASWFLRBVJME-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2H-thiophen-5-one?
The IUPAC name of 2-bromo-2H-thiophen-5-one (CID 602030) is 2-bromo-2H-thiophen-5-one.
What is the SMILES notation for 2-bromo-2H-thiophen-5-one?
The canonical SMILES for 2-bromo-2H-thiophen-5-one is O=C1C=CC(Br)S1.
What is the InChIKey of 2-bromo-2H-thiophen-5-one?
The InChIKey is ITXASWFLRBVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrOS/c5-3-1-2-4(6)7-3/h1-3H.
What are the key properties of 2-bromo-2H-thiophen-5-one?
2-bromo-2H-thiophen-5-one has a molecular weight of 179.04 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2H-thiophen-5-one is sourced from PubChem (CID 602030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).