3-bromo-5-(tert-butylsulfinylmethyl)aniline

C11H16BrNOS — CID 103351396

IUPAC3-bromo-5-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)S(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNOS/c1-11(2,3)15(14)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3
InChIKeySZIJVEIBMQNOMU-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.08
Rot. Bonds2

About 3-bromo-5-(tert-butylsulfinylmethyl)aniline

3-bromo-5-(tert-butylsulfinylmethyl)aniline (PubChem CID 103351396) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-bromo-5-(tert-butylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(tert-butylsulfinylmethyl)aniline
PubChem CID103351396
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name3-bromo-5-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)S(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C11H16BrNOS/c1-11(2,3)15(14)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3
InChIKeySZIJVEIBMQNOMU-UHFFFAOYSA-N
XLogP3.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.08
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-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
4-(tert-butylsulfinylmethyl)aniline
CID 61303830
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
1,4-bis[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198160
1-[[(S)-tert-butylsulfinyl]methyl]-4-[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198161
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 103351423
3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
CID 103351398
3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
CID 103351420
3-bromo-5-(2,2,2-trifluoroethyl)aniline
CID 20616110
3-bromo-5-(propoxymethyl)aniline
CID 103350334
1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 103349981
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(tert-butylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-5-(tert-butylsulfinylmethyl)aniline (CID 103351396) is 3-bromo-5-(tert-butylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(tert-butylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(tert-butylsulfinylmethyl)aniline is CC(C)(C)S(=O)Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(tert-butylsulfinylmethyl)aniline?
The InChIKey is SZIJVEIBMQNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-11(2,3)15(14)7-8-4-9(12)6-10(13)5-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 3-bromo-5-(tert-butylsulfinylmethyl)aniline?
3-bromo-5-(tert-butylsulfinylmethyl)aniline has a molecular weight of 290.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(tert-butylsulfinylmethyl)aniline is sourced from PubChem (CID 103351396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).