1-(5-bromothiophen-2-yl)octan-1-one

C12H17BrOS — CID 63492200

IUPAC1-(5-bromothiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H17BrOS/c1-2-3-4-5-6-7-10(14)11-8-9-12(13)15-11/h8-9H,2-7H2,1H3
InChIKeyLZVZMCJTPLNIJF-UHFFFAOYSA-N
MW289.24 g/mol
LogP5.05
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)octan-1-one

1-(5-bromothiophen-2-yl)octan-1-one (PubChem CID 63492200) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)octan-1-one
PubChem CID63492200
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-(5-bromothiophen-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H17BrOS/c1-2-3-4-5-6-7-10(14)11-8-9-12(13)15-11/h8-9H,2-7H2,1H3
InChIKeyLZVZMCJTPLNIJF-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]decanamide
CID 6299261
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
N-[1-(5-bromothiophen-2-yl)ethylideneamino]hexanamide
CID 4120530
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
1,3-bis(5-bromothiophen-2-yl)propan-1-one
CID 71671757
1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one
CID 24723441
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)octan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)octan-1-one (CID 63492200) is 1-(5-bromothiophen-2-yl)octan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)octan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)octan-1-one is CCCCCCCC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)octan-1-one?
The InChIKey is LZVZMCJTPLNIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-2-3-4-5-6-7-10(14)11-8-9-12(13)15-11/h8-9H,2-7H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)octan-1-one?
1-(5-bromothiophen-2-yl)octan-1-one has a molecular weight of 289.24 g/mol, XLogP of 5.05, 7 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)octan-1-one is sourced from PubChem (CID 63492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).