3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline

C10H9BrN2OS — CID 106921953

IUPAC3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ncco2)c(Br)c1
InChIInChI=1S/C10H9BrN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyZXTMINJLZJMXFS-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline

3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline (PubChem CID 106921953) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
PubChem CID106921953
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
SMILESNc1ccc(CSc2ncco2)c(Br)c1
InChIInChI=1S/C10H9BrN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2
InChIKeyZXTMINJLZJMXFS-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline (CID 106921953) is 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline is Nc1ccc(CSc2ncco2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
The InChIKey is ZXTMINJLZJMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c11-9-5-8(12)2-1-7(9)6-15-10-13-3-4-14-10/h1-5H,6,12H2.
What are the key properties of 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline?
3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline has a molecular weight of 285.17 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 106921953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).