5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline

C14H14FNOS2 — CID 81191446

IUPAC5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline
SMILESNc1cc(F)ccc1S(=O)CCSc1ccccc1
InChIInChI=1S/C14H14FNOS2/c15-11-6-7-14(13(16)10-11)19(17)9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyKNZLWPADAMBWOW-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.31
Rot. Bonds5

About 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline

5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline (PubChem CID 81191446) has the molecular formula C14H14FNOS2 and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline
PubChem CID81191446
Molecular FormulaC14H14FNOS2
Molecular Weight295.40 g/mol
Exact Mass295.05
IUPAC Name5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline
SMILESNc1cc(F)ccc1S(=O)CCSc1ccccc1
InChIInChI=1S/C14H14FNOS2/c15-11-6-7-14(13(16)10-11)19(17)9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyKNZLWPADAMBWOW-UHFFFAOYSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.31
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-(2-phenylsulfanylethylsulfinyl)aniline?
The IUPAC name of 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline (CID 81191446) is 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline.
What is the SMILES notation for 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline?
The canonical SMILES for 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline is Nc1cc(F)ccc1S(=O)CCSc1ccccc1.
What is the InChIKey of 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline?
The InChIKey is KNZLWPADAMBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS2/c15-11-6-7-14(13(16)10-11)19(17)9-8-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2.
What are the key properties of 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline?
5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline has a molecular weight of 295.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline is sourced from PubChem (CID 81191446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).