4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline

C9H12BrNO2S2 — CID 65342550

IUPAC4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
SMILESCS(=O)(=O)CCSc1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO2S2/c1-15(12,13)5-4-14-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyQTOBAKIHRIOCIH-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.17
Rot. Bonds4

About 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline

4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline (PubChem CID 65342550) has the molecular formula C9H12BrNO2S2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
PubChem CID65342550
Molecular FormulaC9H12BrNO2S2
Molecular Weight310.24 g/mol
Exact Mass308.95
IUPAC Name4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
SMILESCS(=O)(=O)CCSc1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO2S2/c1-15(12,13)5-4-14-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyQTOBAKIHRIOCIH-UHFFFAOYSA-N
XLogP2.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline (CID 65342550) is 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline is CS(=O)(=O)CCSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline?
The InChIKey is QTOBAKIHRIOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S2/c1-15(12,13)5-4-14-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline?
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline has a molecular weight of 310.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline is sourced from PubChem (CID 65342550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).