4-fluoro-2-(2-methylsulfanylphenoxy)aniline

C13H12FNOS — CID 63649305

IUPAC4-fluoro-2-(2-methylsulfanylphenoxy)aniline
SMILESCSc1ccccc1Oc1cc(F)ccc1N
InChIInChI=1S/C13H12FNOS/c1-17-13-5-3-2-4-11(13)16-12-8-9(14)6-7-10(12)15/h2-8H,15H2,1H3
InChIKeyGJPYWVKPBMAINL-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.92
Rot. Bonds3

About 4-fluoro-2-(2-methylsulfanylphenoxy)aniline

4-fluoro-2-(2-methylsulfanylphenoxy)aniline (PubChem CID 63649305) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-fluoro-2-(2-methylsulfanylphenoxy)aniline.

Molecular Properties

Compound Name4-fluoro-2-(2-methylsulfanylphenoxy)aniline
PubChem CID63649305
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name4-fluoro-2-(2-methylsulfanylphenoxy)aniline
SMILESCSc1ccccc1Oc1cc(F)ccc1N
InChIInChI=1S/C13H12FNOS/c1-17-13-5-3-2-4-11(13)16-12-8-9(14)6-7-10(12)15/h2-8H,15H2,1H3
InChIKeyGJPYWVKPBMAINL-UHFFFAOYSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.92
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-(2-methylsulfanylphenoxy)aniline?
The IUPAC name of 4-fluoro-2-(2-methylsulfanylphenoxy)aniline (CID 63649305) is 4-fluoro-2-(2-methylsulfanylphenoxy)aniline.
What is the SMILES notation for 4-fluoro-2-(2-methylsulfanylphenoxy)aniline?
The canonical SMILES for 4-fluoro-2-(2-methylsulfanylphenoxy)aniline is CSc1ccccc1Oc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(2-methylsulfanylphenoxy)aniline?
The InChIKey is GJPYWVKPBMAINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c1-17-13-5-3-2-4-11(13)16-12-8-9(14)6-7-10(12)15/h2-8H,15H2,1H3.
What are the key properties of 4-fluoro-2-(2-methylsulfanylphenoxy)aniline?
4-fluoro-2-(2-methylsulfanylphenoxy)aniline has a molecular weight of 249.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methylsulfanylphenoxy)aniline is sourced from PubChem (CID 63649305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).