1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine

C12H19Br2NO2S2 — CID 107968354

IUPAC1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Br)sc1Br
InChIInChI=1S/C12H19Br2NO2S2/c1-3-15-10(6-5-7-19(16,17)4-2)9-8-11(13)18-12(9)14/h8,10,15H,3-7H2,1-2H3
InChIKeyJHIGRIYTQWXSHS-UHFFFAOYSA-N
MW433.23 g/mol
LogP4.14
Rot. Bonds8

About 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine

1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine (PubChem CID 107968354) has the molecular formula C12H19Br2NO2S2 and a molecular weight of 433.23 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
PubChem CID107968354
Molecular FormulaC12H19Br2NO2S2
Molecular Weight433.23 g/mol
Exact Mass430.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Br)sc1Br
InChIInChI=1S/C12H19Br2NO2S2/c1-3-15-10(6-5-7-19(16,17)4-2)9-8-11(13)18-12(9)14/h8,10,15H,3-7H2,1-2H3
InChIKeyJHIGRIYTQWXSHS-UHFFFAOYSA-N
XLogP4.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-4-ethylsulfonylbutan-1-amine
CID 107968351
1-(5-bromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 105152557
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
CID 107968218
1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968353
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
1-(2,5-dibromothiophen-3-yl)-N-methyloctan-1-amine
CID 43486900
1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 115865174
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-amine
CID 115865493
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493192

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine (CID 107968354) is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine is CCNC(CCCS(=O)(=O)CC)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The InChIKey is JHIGRIYTQWXSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2NO2S2/c1-3-15-10(6-5-7-19(16,17)4-2)9-8-11(13)18-12(9)14/h8,10,15H,3-7H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine has a molecular weight of 433.23 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 107968354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).