5-fluoro-2-(oxetan-3-ylsulfanyl)aniline

C9H10FNOS — CID 79326153

IUPAC5-fluoro-2-(oxetan-3-ylsulfanyl)aniline
SMILESNc1cc(F)ccc1SC1COC1
InChIInChI=1S/C9H10FNOS/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyNKMSJXUCKGLFOU-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.90
Rot. Bonds2

About 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline

5-fluoro-2-(oxetan-3-ylsulfanyl)aniline (PubChem CID 79326153) has the molecular formula C9H10FNOS and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(oxetan-3-ylsulfanyl)aniline
PubChem CID79326153
Molecular FormulaC9H10FNOS
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name5-fluoro-2-(oxetan-3-ylsulfanyl)aniline
SMILESNc1cc(F)ccc1SC1COC1
InChIInChI=1S/C9H10FNOS/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2
InChIKeyNKMSJXUCKGLFOU-UHFFFAOYSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline (CID 79326153) is 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline is Nc1cc(F)ccc1SC1COC1.
What is the InChIKey of 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline?
The InChIKey is NKMSJXUCKGLFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNOS/c10-6-1-2-9(8(11)3-6)13-7-4-12-5-7/h1-3,7H,4-5,11H2.
What are the key properties of 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline?
5-fluoro-2-(oxetan-3-ylsulfanyl)aniline has a molecular weight of 199.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxetan-3-ylsulfanyl)aniline is sourced from PubChem (CID 79326153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).