4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline

C12H16BrNOS — CID 79533178

IUPAC4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCCCO1
InChIInChI=1S/C12H16BrNOS/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyJJSRMXMULQGAAD-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline

4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline (PubChem CID 79533178) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
PubChem CID79533178
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCCCO1
InChIInChI=1S/C12H16BrNOS/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2
InChIKeyJJSRMXMULQGAAD-UHFFFAOYSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.69
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

1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline
CID 79533924
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494741
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
CID 79142122
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79532990

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline (CID 79533178) is 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline is Nc1ccc(Br)cc1SCC1CCCCO1.
What is the InChIKey of 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline?
The InChIKey is JJSRMXMULQGAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,14H2.
What are the key properties of 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline?
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline has a molecular weight of 302.24 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79533178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).