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

C12H16BrNOS — CID 115558381

IUPAC2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
SMILESNc1cc(CSC2CCOCC2)ccc1Br
InChIInChI=1S/C12H16BrNOS/c13-11-2-1-9(7-12(11)14)8-16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeyLTTYVZXMCDZDEY-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.44
Rot. Bonds3

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

2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline (PubChem CID 115558381) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
PubChem CID115558381
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
SMILESNc1cc(CSC2CCOCC2)ccc1Br
InChIInChI=1S/C12H16BrNOS/c13-11-2-1-9(7-12(11)14)8-16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2
InChIKeyLTTYVZXMCDZDEY-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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

[3-(oxan-4-ylsulfanylmethyl)phenyl]methanamine
CID 62996823
4-benzylsulfanyloxane
CID 53484657
2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107814501
4-chloro-2-(oxan-4-ylsulfanylmethyl)aniline
CID 79583405
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane
CID 62996772
2-bromo-5-(oxolan-3-ylmethoxymethyl)aniline
CID 115557537
2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
CID 79327385
4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
CID 62996962
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852
2-bromo-5-[(4-methylphenyl)sulfanylmethyl]aniline
CID 115558316

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline?
The IUPAC name of 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline (CID 115558381) is 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline is Nc1cc(CSC2CCOCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline?
The InChIKey is LTTYVZXMCDZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c13-11-2-1-9(7-12(11)14)8-16-10-3-5-15-6-4-10/h1-2,7,10H,3-6,8,14H2.
What are the key properties of 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline?
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline has a molecular weight of 302.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline is sourced from PubChem (CID 115558381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).