1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone

C14H20Br2O2S — CID 43800051

IUPAC1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-3-4-5-6-7-10(2)18-9-12(17)11-8-13(15)19-14(11)16/h8,10H,3-7,9H2,1-2H3
InChIKeyOCAUMACRWJATIZ-UHFFFAOYSA-N
MW412.19 g/mol
LogP5.83
Rot. Bonds9

About 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone

1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone (PubChem CID 43800051) 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-octan-2-yloxyethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
PubChem CID43800051
Molecular FormulaC14H20Br2O2S
Molecular Weight412.19 g/mol
Exact Mass409.96
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2O2S/c1-3-4-5-6-7-10(2)18-9-12(17)11-8-13(15)19-14(11)16/h8,10H,3-7,9H2,1-2H3
InChIKeyOCAUMACRWJATIZ-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
CID 43799081
1-(2,4-difluorophenyl)-2-octan-2-yloxyethanone
CID 43800033
1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
CID 43800057
2-octan-2-yloxy-1-(4-propan-2-ylphenyl)ethanone
CID 43800065
1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
CID 43800020
1-octan-2-yloxypentan-2-one
CID 62042507
2-bromo-5-(octan-2-yloxymethyl)thiophene
CID 63456546
1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 43220137
1-(2,5-dibromothiophen-3-yl)decan-1-amine
CID 65447630
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethyloxan-4-yl)oxyethanone
CID 113369250
1-(2,5-dibromothiophen-3-yl)-2-[ethyl(2-methylpropyl)amino]ethanone
CID 43795861
2,5-dibromo-N,N-diethylthiophene-3-carboxamide
CID 103672324

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone (CID 43800051) is 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone is CCCCCCC(C)OCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone?
The InChIKey is OCAUMACRWJATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O2S/c1-3-4-5-6-7-10(2)18-9-12(17)11-8-13(15)19-14(11)16/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone?
1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone has a molecular weight of 412.19 g/mol, XLogP of 5.83, 9 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-octan-2-yloxyethanone is sourced from PubChem (CID 43800051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).