3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline

C12H16BrNO2S — CID 103351420

IUPAC3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
SMILESNc1cc(Br)cc(CS(=O)C2CCOCC2)c1
InChIInChI=1S/C12H16BrNO2S/c13-10-5-9(6-11(14)7-10)8-17(15)12-1-3-16-4-2-12/h5-7,12H,1-4,8,14H2
InChIKeyVKLDPXIJUPPSPR-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.46
Rot. Bonds3

About 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline

3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline (PubChem CID 103351420) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
PubChem CID103351420
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
SMILESNc1cc(Br)cc(CS(=O)C2CCOCC2)c1
InChIInChI=1S/C12H16BrNO2S/c13-10-5-9(6-11(14)7-10)8-17(15)12-1-3-16-4-2-12/h5-7,12H,1-4,8,14H2
InChIKeyVKLDPXIJUPPSPR-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.46
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-(oxan-4-ylsulfinylmethyl)phenyl]methanamine
CID 81332801
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
4-(oxan-4-ylsulfinylmethyl)benzonitrile
CID 64690523
3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 86956894
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
3-[(3-amino-5-bromophenyl)methyl]-1,3-oxazolidin-2-one
CID 103350065
2-(oxan-4-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79997794
(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone
CID 116597079
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 103351423
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64656268

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline (CID 103351420) is 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline is Nc1cc(Br)cc(CS(=O)C2CCOCC2)c1.
What is the InChIKey of 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline?
The InChIKey is VKLDPXIJUPPSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-10-5-9(6-11(14)7-10)8-17(15)12-1-3-16-4-2-12/h5-7,12H,1-4,8,14H2.
What are the key properties of 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline?
3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline has a molecular weight of 318.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline is sourced from PubChem (CID 103351420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).