4-bromo-2-(2-methoxyethylsulfinyl)aniline

C9H12BrNO2S — CID 81207153

IUPAC4-bromo-2-(2-methoxyethylsulfinyl)aniline
SMILESCOCCS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO2S/c1-13-4-5-14(12)9-6-7(10)2-3-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyFNCXCGRTWVOEKB-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.79
Rot. Bonds4

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

4-bromo-2-(2-methoxyethylsulfinyl)aniline (PubChem CID 81207153) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethylsulfinyl)aniline
PubChem CID81207153
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-bromo-2-(2-methoxyethylsulfinyl)aniline
SMILESCOCCS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C9H12BrNO2S/c1-13-4-5-14(12)9-6-7(10)2-3-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyFNCXCGRTWVOEKB-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933
4-ethoxy-2-(2-methoxyethylsulfinyl)aniline
CID 81176021
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfinyl]-4-methylaniline
CID 104568936
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
4-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfinyl]aniline
CID 104568938
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
2-(2-amino-5-bromophenyl)sulfinyl-N-(2-methoxyethyl)propanamide
CID 81207237
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81207407

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2-methoxyethylsulfinyl)aniline (CID 81207153) is 4-bromo-2-(2-methoxyethylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-methoxyethylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2-methoxyethylsulfinyl)aniline is COCCS(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(2-methoxyethylsulfinyl)aniline?
The InChIKey is FNCXCGRTWVOEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-13-4-5-14(12)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-methoxyethylsulfinyl)aniline?
4-bromo-2-(2-methoxyethylsulfinyl)aniline has a molecular weight of 278.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethylsulfinyl)aniline is sourced from PubChem (CID 81207153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).