1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone

C14H12Br2O3S — CID 43798615

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2O3S/c15-13-8-11(14(16)20-13)12(17)9-18-6-7-19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyFHAXHGJVGXGCRB-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.55
Rot. Bonds7

About 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone (PubChem CID 43798615) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
PubChem CID43798615
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2O3S/c15-13-8-11(14(16)20-13)12(17)9-18-6-7-19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyFHAXHGJVGXGCRB-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798594
1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956286
1-(2,5-dibromothiophen-3-yl)-2-(3-fluorophenoxy)ethanone
CID 43220054
1-(2,4-dichlorophenyl)-2-(2-phenoxyethoxy)ethanone
CID 43798625
2-(2-phenoxyethoxy)-1-thiophen-2-ylethanone
CID 43798587
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)ethanone
CID 43344934
1-(2,5-dibromothiophen-3-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 63566702
(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone
CID 63491827
N-[2-[(2-phenoxyacetyl)amino]ethyl]-2-(2-phenoxyethoxy)acetamide
CID 47045190
1-(2,5-dibromothiophen-3-yl)-2-(N-methylanilino)ethanone
CID 43227438
1-(2,5-dibromothiophen-3-yl)-2-(2,5-dimethylphenoxy)ethanone
CID 43220072

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone (CID 43798615) is 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone is O=C(COCCOc1ccccc1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
The InChIKey is FHAXHGJVGXGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c15-13-8-11(14(16)20-13)12(17)9-18-6-7-19-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone has a molecular weight of 420.12 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 43798615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).