2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine

C11H16BrNO2S2 — CID 63836138

IUPAC2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine
SMILESCS(=O)(=O)CCSc1cc(Br)ccc1CCN
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-16-11-8-10(12)3-2-9(11)4-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyQZWZTZUAULEFOD-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine

2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine (PubChem CID 63836138) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine
PubChem CID63836138
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC Name2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine
SMILESCS(=O)(=O)CCSc1cc(Br)ccc1CCN
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-16-11-8-10(12)3-2-9(11)4-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyQZWZTZUAULEFOD-UHFFFAOYSA-N
XLogP2.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine (CID 63836138) is 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine is CS(=O)(=O)CCSc1cc(Br)ccc1CCN.
What is the InChIKey of 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine?
The InChIKey is QZWZTZUAULEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-17(14,15)7-6-16-11-8-10(12)3-2-9(11)4-5-13/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine?
2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine has a molecular weight of 338.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 63836138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).