1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one

C10H8Br2OS — CID 107967788

IUPAC1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H8Br2OS/c1-2-3-4-5-8(13)7-6-9(11)14-10(7)12/h6H,4-5H2,1H3
InChIKeyZQDLFLVPVFSDJU-UHFFFAOYSA-N
MW336.05 g/mol
LogP4.26
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one

1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one (PubChem CID 107967788) has the molecular formula C10H8Br2OS and a molecular weight of 336.05 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
PubChem CID107967788
Molecular FormulaC10H8Br2OS
Molecular Weight336.05 g/mol
Exact Mass333.87
IUPAC Name1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H8Br2OS/c1-2-3-4-5-8(13)7-6-9(11)14-10(7)12/h6H,4-5H2,1H3
InChIKeyZQDLFLVPVFSDJU-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.05
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)hex-4-yn-1-one
CID 107967789
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638
1-(2,5-dibromothiophen-3-yl)-2-methylsulfonylethanone
CID 62784747
1-(2,5-dibromothiophen-3-yl)-2-[ethyl(propyl)amino]ethanone
CID 43795311
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103206590
1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
1-(2,5-dibromothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114021988
1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one
CID 131150840
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)ethanone
CID 43344934
1-(2,5-dibromothiophen-3-yl)-2-propylsulfonylethanone
CID 64644308

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one (CID 107967788) is 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one is CC#CCCC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one?
The InChIKey is ZQDLFLVPVFSDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2OS/c1-2-3-4-5-8(13)7-6-9(11)14-10(7)12/h6H,4-5H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one?
1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one has a molecular weight of 336.05 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one is sourced from PubChem (CID 107967788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).