(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one

C11H13BrOS — CID 103447381

IUPAC(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one
SMILESC/C=C(/CC)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H13BrOS/c1-3-8(4-2)10(13)7-9-5-6-11(12)14-9/h3,5-6H,4,7H2,1-2H3/b8-3-
InChIKeySGOSWNSDEYQFSB-BAQGIRSFSA-N
MW273.19 g/mol
LogP3.98
Rot. Bonds4

About (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one

(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one (PubChem CID 103447381) has the molecular formula C11H13BrOS and a molecular weight of 273.19 g/mol. Its IUPAC name is (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one
PubChem CID103447381
Molecular FormulaC11H13BrOS
Molecular Weight273.19 g/mol
Exact Mass271.99
IUPAC Name(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one
SMILESC/C=C(/CC)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C11H13BrOS/c1-3-8(4-2)10(13)7-9-5-6-11(12)14-9/h3,5-6H,4,7H2,1-2H3/b8-3-
InChIKeySGOSWNSDEYQFSB-BAQGIRSFSA-N
XLogP3.98
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 ≤ 53.98
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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CID 103458766
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313
(Z)-1-(3-bromophenyl)-3-ethylpent-3-en-2-one
CID 103447328
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
CID 116573509
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
2-(5-bromothiophen-2-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119509523
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967413
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
CID 114967361
1-(5-bromothiophen-2-yl)-3-(diethylamino)-3-methylpentan-2-one
CID 79063919

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one?
The IUPAC name of (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one (CID 103447381) is (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one.
What is the SMILES notation for (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one?
The canonical SMILES for (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one is C/C=C(/CC)C(=O)Cc1ccc(Br)s1.
What is the InChIKey of (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one?
The InChIKey is SGOSWNSDEYQFSB-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-8(4-2)10(13)7-9-5-6-11(12)14-9/h3,5-6H,4,7H2,1-2H3/b8-3-.
What are the key properties of (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one?
(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one has a molecular weight of 273.19 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one is sourced from PubChem (CID 103447381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).