1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one

C11H15BrO2S — CID 105088827

IUPAC1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H15BrO2S/c1-2-6-14-7-5-9(13)8-10-3-4-11(12)15-10/h3-4H,2,5-8H2,1H3
InChIKeyRZGZETBSJRACSP-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.44
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one

1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one (PubChem CID 105088827) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
PubChem CID105088827
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H15BrO2S/c1-2-6-14-7-5-9(13)8-10-3-4-11(12)15-10/h3-4H,2,5-8H2,1H3
InChIKeyRZGZETBSJRACSP-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105092454
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989
2-(5-bromothiophen-2-yl)-N-(2-propoxyethyl)ethanamine
CID 106047173
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
CID 164986754
4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
CID 116608350
1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
CID 103458766
(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one
CID 103447381
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one (CID 105088827) is 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one?
The InChIKey is RZGZETBSJRACSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-2-6-14-7-5-9(13)8-10-3-4-11(12)15-10/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one?
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one has a molecular weight of 291.21 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one is sourced from PubChem (CID 105088827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).