3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol

C11H16FNO2S — CID 107715438

IUPAC3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
SMILESCC(NCCS(C)=O)c1ccc(O)cc1F
InChIInChI=1S/C11H16FNO2S/c1-8(13-5-6-16(2)15)10-4-3-9(14)7-11(10)12/h3-4,7-8,13-14H,5-6H2,1-2H3
InChIKeyRJUAUHBBNNVVOB-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds5

About 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol

3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol (PubChem CID 107715438) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
PubChem CID107715438
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
SMILESCC(NCCS(C)=O)c1ccc(O)cc1F
InChIInChI=1S/C11H16FNO2S/c1-8(13-5-6-16(2)15)10-4-3-9(14)7-11(10)12/h3-4,7-8,13-14H,5-6H2,1-2H3
InChIKeyRJUAUHBBNNVVOB-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 104582523
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
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4-[1-[(4-ethylphenyl)methylamino]ethyl]-3-fluorophenol
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2-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]-N-(2-methylpropyl)acetamide
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3-fluoro-4-[1-[2-(2-methylpyrazol-3-yl)ethylamino]ethyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol?
The IUPAC name of 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol (CID 107715438) is 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol?
The canonical SMILES for 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol is CC(NCCS(C)=O)c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol?
The InChIKey is RJUAUHBBNNVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-8(13-5-6-16(2)15)10-4-3-9(14)7-11(10)12/h3-4,7-8,13-14H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol?
3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol has a molecular weight of 245.32 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol is sourced from PubChem (CID 107715438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).