3-bromo-4-(3-methylbutylsulfinyl)aniline

C11H16BrNOS — CID 82834011

IUPAC3-bromo-4-(3-methylbutylsulfinyl)aniline
SMILESCC(C)CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)5-6-15(14)11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyPYCGOXMTQKMOSK-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.18
Rot. Bonds4

About 3-bromo-4-(3-methylbutylsulfinyl)aniline

3-bromo-4-(3-methylbutylsulfinyl)aniline (PubChem CID 82834011) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutylsulfinyl)aniline
PubChem CID82834011
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-bromo-4-(3-methylbutylsulfinyl)aniline
SMILESCC(C)CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)5-6-15(14)11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyPYCGOXMTQKMOSK-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
3-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
2-(4-amino-2-bromophenyl)sulfinyl-N-propan-2-ylacetamide
CID 82833724
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
CID 82834836
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
CID 106714904
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518
3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(3-methylbutylsulfinyl)aniline (CID 82834011) is 3-bromo-4-(3-methylbutylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(3-methylbutylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(3-methylbutylsulfinyl)aniline is CC(C)CCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutylsulfinyl)aniline?
The InChIKey is PYCGOXMTQKMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(2)5-6-15(14)11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 3-bromo-4-(3-methylbutylsulfinyl)aniline?
3-bromo-4-(3-methylbutylsulfinyl)aniline has a molecular weight of 290.23 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutylsulfinyl)aniline is sourced from PubChem (CID 82834011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).