1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one

C11H13BrOS — CID 103458872

IUPAC1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one
SMILESCCC(=CC(=O)c1sccc1Br)CC
InChIInChI=1S/C11H13BrOS/c1-3-8(4-2)7-10(13)11-9(12)5-6-14-11/h5-7H,3-4H2,1-2H3
InChIKeyYMMIBDGBUMSQSQ-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.44
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one

1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one (PubChem CID 103458872) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one
PubChem CID103458872
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one
SMILESCCC(=CC(=O)c1sccc1Br)CC
InChIInChI=1S/C11H13BrOS/c1-3-8(4-2)7-10(13)11-9(12)5-6-14-11/h5-7H,3-4H2,1-2H3
InChIKeyYMMIBDGBUMSQSQ-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.44
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

1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
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CID 55028228
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
3-bromothiophene-2-carbonyl chloride
CID 2797569
(E)-1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 139070112
N-(2-amino-2-oxoethyl)-3-bromo-N-ethylthiophene-2-carboxamide
CID 103102639
1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-carboxamide
CID 60778343
1-(3-bromothiophen-2-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 4139296
1-(3-bromothiophen-2-yl)-2-propylsulfinylethanone
CID 64638480
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
2-amino-1-(3-bromothiophen-2-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 116592949

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one (CID 103458872) is 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one is CCC(=CC(=O)c1sccc1Br)CC.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one?
The InChIKey is YMMIBDGBUMSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-8(4-2)7-10(13)11-9(12)5-6-14-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one?
1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one has a molecular weight of 273.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-ethylpent-2-en-1-one is sourced from PubChem (CID 103458872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).