2-bromo-1-thiophen-3-ylethanone

C6H5BrOS — CID 2776379

IUPAC2-bromo-1-thiophen-3-ylethanone
SMILESO=C(CBr)c1ccsc1
InChIInChI=1S/C6H5BrOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4H,3H2
InChIKeyTXEJYUFJFSPCHH-UHFFFAOYSA-N
MW205.08 g/mol
LogP2.33
Rot. Bonds2

About 2-bromo-1-thiophen-3-ylethanone

2-bromo-1-thiophen-3-ylethanone (PubChem CID 2776379) has the molecular formula C6H5BrOS and a molecular weight of 205.08 g/mol. Its IUPAC name is 2-bromo-1-thiophen-3-ylethanone.

Molecular Properties

Compound Name2-bromo-1-thiophen-3-ylethanone
PubChem CID2776379
Molecular FormulaC6H5BrOS
Molecular Weight205.08 g/mol
Exact Mass203.92
IUPAC Name2-bromo-1-thiophen-3-ylethanone
SMILESO=C(CBr)c1ccsc1
InChIInChI=1S/C6H5BrOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4H,3H2
InChIKeyTXEJYUFJFSPCHH-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-1-thiophen-3-ylethanone?
The IUPAC name of 2-bromo-1-thiophen-3-ylethanone (CID 2776379) is 2-bromo-1-thiophen-3-ylethanone.
What is the SMILES notation for 2-bromo-1-thiophen-3-ylethanone?
The canonical SMILES for 2-bromo-1-thiophen-3-ylethanone is O=C(CBr)c1ccsc1.
What is the InChIKey of 2-bromo-1-thiophen-3-ylethanone?
The InChIKey is TXEJYUFJFSPCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4H,3H2.
What are the key properties of 2-bromo-1-thiophen-3-ylethanone?
2-bromo-1-thiophen-3-ylethanone has a molecular weight of 205.08 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-thiophen-3-ylethanone is sourced from PubChem (CID 2776379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).