1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone

C14H20Br2O2S — CID 43800747

IUPAC1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone
SMILESCCCCCCCCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-2-3-4-5-6-7-8-18-10-12(17)11-9-13(15)19-14(11)16/h9H,2-8,10H2,1H3
InChIKeyXQNVIIFIZUMYQV-UHFFFAOYSA-N
MW412.19 g/mol
LogP5.83
Rot. Bonds10

About 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone

1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone (PubChem CID 43800747) has the molecular formula C14H20Br2O2S and a molecular weight of 412.19 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone
PubChem CID43800747
Molecular FormulaC14H20Br2O2S
Molecular Weight412.19 g/mol
Exact Mass409.96
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone
SMILESCCCCCCCCOCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-2-3-4-5-6-7-8-18-10-12(17)11-9-13(15)19-14(11)16/h9H,2-8,10H2,1H3
InChIKeyXQNVIIFIZUMYQV-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone (CID 43800747) is 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone is CCCCCCCCOCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone?
The InChIKey is XQNVIIFIZUMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O2S/c1-2-3-4-5-6-7-8-18-10-12(17)11-9-13(15)19-14(11)16/h9H,2-8,10H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone has a molecular weight of 412.19 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-octoxyethanone is sourced from PubChem (CID 43800747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).