1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone

C10H13BrOS2 — CID 43654797

IUPAC1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3
InChIKeyIWBZNNJMBOYUJP-UHFFFAOYSA-N
MW293.25 g/mol
LogP4.22
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone

1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone (PubChem CID 43654797) has the molecular formula C10H13BrOS2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
PubChem CID43654797
Molecular FormulaC10H13BrOS2
Molecular Weight293.25 g/mol
Exact Mass291.96
IUPAC Name1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
SMILESCCC(C)SCC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3
InChIKeyIWBZNNJMBOYUJP-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
CID 43654827
2-(2-bromophenyl)sulfanyl-1-(3-bromothiophen-2-yl)ethanone
CID 43654841
1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
CID 79596052
1-(3-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774243
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999884
1-(3-bromothiophen-2-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55241250
1-(3-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836574
1-(3-bromothiophen-2-yl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 61452201

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone (CID 43654797) is 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone is CCC(C)SCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone?
The InChIKey is IWBZNNJMBOYUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS2/c1-3-7(2)14-6-9(12)10-8(11)4-5-13-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone?
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone has a molecular weight of 293.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone is sourced from PubChem (CID 43654797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).