4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline

C10H12FNOS — CID 79326386

IUPAC4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline
SMILESNc1ccc(F)cc1CSC1COC1
InChIInChI=1S/C10H12FNOS/c11-8-1-2-10(12)7(3-8)6-14-9-4-13-5-9/h1-3,9H,4-6,12H2
InChIKeyBJPPGSRGPIYLSV-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.04
Rot. Bonds3

About 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline

4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline (PubChem CID 79326386) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline
PubChem CID79326386
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline
SMILESNc1ccc(F)cc1CSC1COC1
InChIInChI=1S/C10H12FNOS/c11-8-1-2-10(12)7(3-8)6-14-9-4-13-5-9/h1-3,9H,4-6,12H2
InChIKeyBJPPGSRGPIYLSV-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.04
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 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline?
The IUPAC name of 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline (CID 79326386) is 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline is Nc1ccc(F)cc1CSC1COC1.
What is the InChIKey of 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline?
The InChIKey is BJPPGSRGPIYLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS/c11-8-1-2-10(12)7(3-8)6-14-9-4-13-5-9/h1-3,9H,4-6,12H2.
What are the key properties of 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline?
4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline has a molecular weight of 213.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(oxetan-3-ylsulfanylmethyl)aniline is sourced from PubChem (CID 79326386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).