3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline

C10H9FN2OS — CID 43303782

IUPAC3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccno2)c(F)c1
InChIInChI=1S/C10H9FN2OS/c11-9-5-7(12)1-2-10(9)15-6-8-3-4-13-14-8/h1-5H,6,12H2
InChIKeyGFEISVDCONSEFQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.69
Rot. Bonds3

About 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline

3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline (PubChem CID 43303782) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
PubChem CID43303782
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccno2)c(F)c1
InChIInChI=1S/C10H9FN2OS/c11-9-5-7(12)1-2-10(9)15-6-8-3-4-13-14-8/h1-5H,6,12H2
InChIKeyGFEISVDCONSEFQ-UHFFFAOYSA-N
XLogP2.69
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.69
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-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline (CID 43303782) is 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ccno2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The InChIKey is GFEISVDCONSEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-9-5-7(12)1-2-10(9)15-6-8-3-4-13-14-8/h1-5H,6,12H2.
What are the key properties of 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline has a molecular weight of 224.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).