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

C9H7BrN2OS — CID 106921401

IUPAC3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(Br)c1
InChIInChI=1S/C9H7BrN2OS/c10-7-5-6(11)1-2-8(7)14-9-12-3-4-13-9/h1-5H,11H2
InChIKeyOMQCFEGFZMZCFS-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.17
Rot. Bonds2

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

3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921401) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921401
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(Br)c1
InChIInChI=1S/C9H7BrN2OS/c10-7-5-6(11)1-2-8(7)14-9-12-3-4-13-9/h1-5H,11H2
InChIKeyOMQCFEGFZMZCFS-UHFFFAOYSA-N
XLogP3.17
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921322
5-Bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921332
3-Fluoro-5-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921372
4-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921375
4-Bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921409
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921440
3,5-Difluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921442
2,4-Difluoro-6-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921449
2-(4-Bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106898498
4-(1,3-Oxazol-2-ylsulfanyl)aniline
CID 106921302
4-(1,3-Oxazol-2-ylsulfanyl)benzene-1,2-diamine
CID 106921319

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921401) is 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2ncco2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is OMQCFEGFZMZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c10-7-5-6(11)1-2-8(7)14-9-12-3-4-13-9/h1-5H,11H2.
What are the key properties of 3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline?
3-bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 271.14 g/mol, XLogP of 3.17, 2 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-ylsulfanyl)aniline is sourced from PubChem (CID 106921401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).