[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine

C10H12BrNOS — CID 79332860

IUPAC[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Br)cc1SC1COC1
InChIInChI=1S/C10H12BrNOS/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-3,9H,4-6,12H2
InChIKeyVIVNGLOKQYXBIA-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.40
Rot. Bonds3

About [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine

[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine (PubChem CID 79332860) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
PubChem CID79332860
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine
SMILESNCc1ccc(Br)cc1SC1COC1
InChIInChI=1S/C10H12BrNOS/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-3,9H,4-6,12H2
InChIKeyVIVNGLOKQYXBIA-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine (CID 79332860) is [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine is NCc1ccc(Br)cc1SC1COC1.
What is the InChIKey of [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine?
The InChIKey is VIVNGLOKQYXBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-8-2-1-7(4-12)10(3-8)14-9-5-13-6-9/h1-3,9H,4-6,12H2.
What are the key properties of [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine?
[4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine has a molecular weight of 274.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(oxetan-3-ylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 79332860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).