4-bromo-2-(2-ethylhexylsulfinyl)aniline

C14H22BrNOS — CID 81207399

IUPAC4-bromo-2-(2-ethylhexylsulfinyl)aniline
SMILESCCCCC(CC)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H22BrNOS/c1-3-5-6-11(4-2)10-18(17)14-9-12(15)7-8-13(14)16/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyVHNDGPRWYKKLKW-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.36
Rot. Bonds7

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

4-bromo-2-(2-ethylhexylsulfinyl)aniline (PubChem CID 81207399) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-bromo-2-(2-ethylhexylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-ethylhexylsulfinyl)aniline
PubChem CID81207399
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name4-bromo-2-(2-ethylhexylsulfinyl)aniline
SMILESCCCCC(CC)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H22BrNOS/c1-3-5-6-11(4-2)10-18(17)14-9-12(15)7-8-13(14)16/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyVHNDGPRWYKKLKW-UHFFFAOYSA-N
XLogP4.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.36
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

4-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81182649
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
4-bromo-2-N-(2-ethylhexyl)benzene-1,2-diamine
CID 114004564
2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
CID 81207148
3-chloro-2-(2-ethylhexylsulfinyl)aniline
CID 81185827
4-bromo-1-N-(2-ethylhexyl)benzene-1,2-diamine
CID 107819769
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-bromo-2-[(3,4-dimethylphenyl)methylsulfinyl]aniline
CID 81206757
5-bromo-2-hexylsulfinylaniline
CID 81185932

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethylhexylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2-ethylhexylsulfinyl)aniline (CID 81207399) is 4-bromo-2-(2-ethylhexylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-ethylhexylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2-ethylhexylsulfinyl)aniline is CCCCC(CC)CS(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(2-ethylhexylsulfinyl)aniline?
The InChIKey is VHNDGPRWYKKLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-3-5-6-11(4-2)10-18(17)14-9-12(15)7-8-13(14)16/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of 4-bromo-2-(2-ethylhexylsulfinyl)aniline?
4-bromo-2-(2-ethylhexylsulfinyl)aniline has a molecular weight of 332.31 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethylhexylsulfinyl)aniline is sourced from PubChem (CID 81207399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).