5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol

C12H18FNO2S — CID 104584218

IUPAC5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
SMILESCC(CS(C)=O)NC(C)c1ccc(F)cc1O
InChIInChI=1S/C12H18FNO2S/c1-8(7-17(3)16)14-9(2)11-5-4-10(13)6-12(11)15/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyRKXSJIJXDDJRQR-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.95
Rot. Bonds5

About 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol

5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol (PubChem CID 104584218) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
PubChem CID104584218
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
SMILESCC(CS(C)=O)NC(C)c1ccc(F)cc1O
InChIInChI=1S/C12H18FNO2S/c1-8(7-17(3)16)14-9(2)11-5-4-10(13)6-12(11)15/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyRKXSJIJXDDJRQR-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 113429527
5-fluoro-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 63066533
5-fluoro-2-[1-(pent-4-yn-2-ylamino)ethyl]phenol
CID 104582819
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
5-fluoro-2-[1-(1-phenylethylamino)ethyl]phenol
CID 55148602
4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530821
tert-butyl N-[2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]propyl]carbamate
CID 107248495
5-fluoro-2-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]phenol
CID 63182312
5-fluoro-2-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]phenol
CID 63067487
2-[1-[1-(4-ethylphenyl)ethylamino]ethyl]-5-fluorophenol
CID 63065853

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol (CID 104584218) is 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol is CC(CS(C)=O)NC(C)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The InChIKey is RKXSJIJXDDJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-8(7-17(3)16)14-9(2)11-5-4-10(13)6-12(11)15/h4-6,8-9,14-15H,7H2,1-3H3.
What are the key properties of 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol has a molecular weight of 259.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 104584218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).