1-(4-bromothiophen-2-yl)pent-4-en-2-one

C9H9BrOS — CID 116659507

IUPAC1-(4-bromothiophen-2-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H9BrOS/c1-2-3-8(11)5-9-4-7(10)6-12-9/h2,4,6H,1,3,5H2
InChIKeyJLAUANOTHXSAKI-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.20
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)pent-4-en-2-one

1-(4-bromothiophen-2-yl)pent-4-en-2-one (PubChem CID 116659507) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)pent-4-en-2-one
PubChem CID116659507
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(4-bromothiophen-2-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H9BrOS/c1-2-3-8(11)5-9-4-7(10)6-12-9/h2,4,6H,1,3,5H2
InChIKeyJLAUANOTHXSAKI-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589847
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
1-(4-bromothiophen-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 105092415
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
CID 105092529
1-(4-bromothiophen-2-yl)-4-(methylamino)butan-2-one
CID 116561191
1-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propan-2-one
CID 62621721
2-(4-bromothiophen-2-yl)-N-iodoacetamide
CID 170238076
1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105092454
1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214038
2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
CID 65399690
4-amino-1-(4-bromothiophen-2-yl)-4-cyclopropylbutan-2-one
CID 116608847

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)pent-4-en-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)pent-4-en-2-one (CID 116659507) is 1-(4-bromothiophen-2-yl)pent-4-en-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)pent-4-en-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)pent-4-en-2-one is C=CCC(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)pent-4-en-2-one?
The InChIKey is JLAUANOTHXSAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-2-3-8(11)5-9-4-7(10)6-12-9/h2,4,6H,1,3,5H2.
What are the key properties of 1-(4-bromothiophen-2-yl)pent-4-en-2-one?
1-(4-bromothiophen-2-yl)pent-4-en-2-one has a molecular weight of 245.14 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)pent-4-en-2-one is sourced from PubChem (CID 116659507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).