4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline

C11H16FNO2S — CID 116500568

IUPAC4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline
SMILESCOCCC(C)S(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H16FNO2S/c1-8(5-6-15-2)16(14)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyXGWJXYOCHGPVDK-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.94
Rot. Bonds5

About 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline

4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline (PubChem CID 116500568) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline
PubChem CID116500568
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline
SMILESCOCCC(C)S(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H16FNO2S/c1-8(5-6-15-2)16(14)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyXGWJXYOCHGPVDK-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.94
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-(4-methoxybutan-2-ylsulfinyl)aniline?
The IUPAC name of 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline (CID 116500568) is 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline.
What is the SMILES notation for 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline?
The canonical SMILES for 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline is COCCC(C)S(=O)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline?
The InChIKey is XGWJXYOCHGPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-8(5-6-15-2)16(14)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline?
4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline has a molecular weight of 245.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline is sourced from PubChem (CID 116500568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).