3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline

C11H16BrNO2S2 — CID 63658722

IUPAC3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
SMILESCS(=O)(=O)CCSCCNc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)8-7-16-6-5-13-11-4-2-3-10(12)9-11/h2-4,9,13H,5-8H2,1H3
InChIKeyDJRQPCSSWBDKHR-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.64
Rot. Bonds7

About 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline

3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline (PubChem CID 63658722) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
PubChem CID63658722
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC Name3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline
SMILESCS(=O)(=O)CCSCCNc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2S2/c1-17(14,15)8-7-16-6-5-13-11-4-2-3-10(12)9-11/h2-4,9,13H,5-8H2,1H3
InChIKeyDJRQPCSSWBDKHR-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline (CID 63658722) is 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline is CS(=O)(=O)CCSCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline?
The InChIKey is DJRQPCSSWBDKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-17(14,15)8-7-16-6-5-13-11-4-2-3-10(12)9-11/h2-4,9,13H,5-8H2,1H3.
What are the key properties of 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline?
3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline has a molecular weight of 338.29 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methylsulfonylethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 63658722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).