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

C9H7FN2OS — CID 106921322

IUPAC3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(F)c1
InChIInChI=1S/C9H7FN2OS/c10-7-5-6(11)1-2-8(7)14-9-12-3-4-13-9/h1-5H,11H2
InChIKeyZSPUCGFESPYFQA-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.55
Rot. Bonds2

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

3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline (PubChem CID 106921322) has the molecular formula C9H7FN2OS and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
PubChem CID106921322
Molecular FormulaC9H7FN2OS
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Name3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ncco2)c(F)c1
InChIInChI=1S/C9H7FN2OS/c10-7-5-6(11)1-2-8(7)14-9-12-3-4-13-9/h1-5H,11H2
InChIKeyZSPUCGFESPYFQA-UHFFFAOYSA-N
XLogP2.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.55
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

N-(1,3-oxazol-5-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
CID 65964190
4-(difluoromethylsulfanyl)-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65964604
4-Chloro-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 105611411
2-(1,3-Oxazol-2-ylsulfanyl)-5-(trifluoromethyl)aniline
CID 106921301
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921307
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-(1,3-Oxazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 106921387
3-(Difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921389
5-Chloro-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921397
4-Bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921409

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline (CID 106921322) is 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline is Nc1ccc(Sc2ncco2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
The InChIKey is ZSPUCGFESPYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS/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-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline?
3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline has a molecular weight of 210.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 106921322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).