5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline

C12H16BrNO2S — CID 81185800

IUPAC5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CC1CCOCC1
InChIInChI=1S/C12H16BrNO2S/c13-10-1-2-12(11(14)7-10)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyVSPNUBBPPBIGIL-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.57
Rot. Bonds3

About 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline

5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline (PubChem CID 81185800) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
PubChem CID81185800
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
SMILESNc1cc(Br)ccc1S(=O)CC1CCOCC1
InChIInChI=1S/C12H16BrNO2S/c13-10-1-2-12(11(14)7-10)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyVSPNUBBPPBIGIL-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline (CID 81185800) is 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline is Nc1cc(Br)ccc1S(=O)CC1CCOCC1.
What is the InChIKey of 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline?
The InChIKey is VSPNUBBPPBIGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-10-1-2-12(11(14)7-10)17(15)8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8,14H2.
What are the key properties of 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline?
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline has a molecular weight of 318.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81185800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).