1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one

C12H15BrOS — CID 103458766

IUPAC1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(Br)s1)CC
InChIInChI=1S/C12H15BrOS/c1-3-9(4-2)7-10(14)8-11-5-6-12(13)15-11/h5-7H,3-4,8H2,1-2H3
InChIKeyZUUAFPRZDLBMKX-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.37
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one

1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one (PubChem CID 103458766) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
PubChem CID103458766
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1ccc(Br)s1)CC
InChIInChI=1S/C12H15BrOS/c1-3-9(4-2)7-10(14)8-11-5-6-12(13)15-11/h5-7H,3-4,8H2,1-2H3
InChIKeyZUUAFPRZDLBMKX-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313
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CID 83934989

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one (CID 103458766) is 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one is CCC(=CC(=O)Cc1ccc(Br)s1)CC.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one?
The InChIKey is ZUUAFPRZDLBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-3-9(4-2)7-10(14)8-11-5-6-12(13)15-11/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one?
1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one has a molecular weight of 287.22 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one is sourced from PubChem (CID 103458766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).