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

C12H19Cl2NO2S2 — CID 107968353

IUPAC1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H19Cl2NO2S2/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
InChIKeyXNPIZZDBFPKJSX-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.92
Rot. Bonds8

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

1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine (PubChem CID 107968353) has the molecular formula C12H19Cl2NO2S2 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
PubChem CID107968353
Molecular FormulaC12H19Cl2NO2S2
Molecular Weight344.33 g/mol
Exact Mass343.02
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H19Cl2NO2S2/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
InChIKeyXNPIZZDBFPKJSX-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968354
1-(2,5-dichlorothiophen-3-yl)-N-ethylpent-4-en-1-amine
CID 107968368
1-(2,5-dichlorothiophen-3-yl)-N-propylpentan-1-amine
CID 43497732
1-(2-chloro-3-methylphenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 115865374
1-(2,5-dichlorothiophen-3-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 107968303
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
1-(5-bromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 105152557
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 114894962
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-amine
CID 115865493
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 81301655
2-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 114022092
1-(2,5-dichlorothiophen-3-yl)-2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 63509708

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine (CID 107968353) is 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine is CCNC(CCCS(=O)(=O)CC)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The InChIKey is XNPIZZDBFPKJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2NO2S2/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-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine has a molecular weight of 344.33 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 107968353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).