3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline

C11H16BrNO3S — CID 82841925

IUPAC3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
SMILESCOCCOCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-15-4-5-16-6-7-17(14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyJLRMDOXVQLDGDN-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.80
Rot. Bonds7

About 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline

3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline (PubChem CID 82841925) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
PubChem CID82841925
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
SMILESCOCCOCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-15-4-5-16-6-7-17(14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyJLRMDOXVQLDGDN-UHFFFAOYSA-N
XLogP1.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfinyl]-4-methylaniline
CID 104568936
4-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfinyl]aniline
CID 104568938
3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
CID 82834836
3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
CID 63855959
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
4-chloro-3-(2-propoxyethylsulfinyl)aniline
CID 106460067
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline (CID 82841925) is 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline is COCCOCCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline?
The InChIKey is JLRMDOXVQLDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-15-4-5-16-6-7-17(14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline?
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline has a molecular weight of 322.22 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 82841925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).