1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine

C12H20BrNO2S2 — CID 115865174

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(C)c(Br)s1
InChIInChI=1S/C12H20BrNO2S2/c1-4-18(15,16)7-5-6-10(14-3)11-8-9(2)12(13)17-11/h8,10,14H,4-7H2,1-3H3
InChIKeyUKVXYQQHBGIMBT-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.29
Rot. Bonds7

About 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine

1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine (PubChem CID 115865174) has the molecular formula C12H20BrNO2S2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
PubChem CID115865174
Molecular FormulaC12H20BrNO2S2
Molecular Weight354.34 g/mol
Exact Mass353.01
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
SMILESCCS(=O)(=O)CCCC(NC)c1cc(C)c(Br)s1
InChIInChI=1S/C12H20BrNO2S2/c1-4-18(15,16)7-5-6-10(14-3)11-8-9(2)12(13)17-11/h8,10,14H,4-7H2,1-3H3
InChIKeyUKVXYQQHBGIMBT-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-N-methyloctan-1-amine
CID 79991435
1-(5-bromo-4-methylthiophen-2-yl)-N-methylpropan-1-amine
CID 79991964
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-2-methylsulfonylethanamine
CID 79992082
1-(5-bromo-4-methylthiophen-2-yl)heptylhydrazine
CID 105294058
[1-(5-bromo-4-methylthiophen-2-yl)-3-methylsulfonylpropyl]hydrazine
CID 114985173
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(3-bromo-5-fluorophenyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 66423448
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 103406210
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968354
N-[1-(5-bromo-4-methylthiophen-2-yl)propyl]hydroxylamine
CID 130143336
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65095652

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine (CID 115865174) is 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine is CCS(=O)(=O)CCCC(NC)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
The InChIKey is UKVXYQQHBGIMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S2/c1-4-18(15,16)7-5-6-10(14-3)11-8-9(2)12(13)17-11/h8,10,14H,4-7H2,1-3H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine?
1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine has a molecular weight of 354.34 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine is sourced from PubChem (CID 115865174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).