2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

C17H18FNO3S — CID 11772006

IUPAC2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C17H18FNO3S/c1-19(12-17(20)21)9-10-22-15-7-2-3-8-16(15)23-14-6-4-5-13(18)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIGBUJWFABAMDAC-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.37
Rot. Bonds8

About 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (PubChem CID 11772006) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
PubChem CID11772006
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1cccc(F)c1)CC(=O)O
InChIInChI=1S/C17H18FNO3S/c1-19(12-17(20)21)9-10-22-15-7-2-3-8-16(15)23-14-6-4-5-13(18)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyIGBUJWFABAMDAC-UHFFFAOYSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Methyl(2-(2-(phenylthio)phenoxy)ethyl)amino)acetic acid
CID 44414119
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11325613
2-((2-(2-(4-Tert-butylphenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11326273
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(ethyl)amino)acetic acid
CID 11439977
2-((2-(2-(4-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11739625
(S)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414587
2-((1-(2-(3-Fluorophenylthio)phenoxy)butan-2-yl)(methyl)amino)acetic acid
CID 44414326
2-((1-(2-(3-Fluorophenylthio)phenoxy)-3-methylbutan-2-yl)(methyl)amino)acetic acid
CID 44414568
(R)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414569
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)propanoic acid
CID 44414588
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(ethyl)amino)propanoic acid
CID 44414617
2-((2-(2-(4-Methoxyphenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 44414638

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (CID 11772006) is 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is CN(CCOc1ccccc1Sc1cccc(F)c1)CC(=O)O.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The InChIKey is IGBUJWFABAMDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-19(12-17(20)21)9-10-22-15-7-2-3-8-16(15)23-14-6-4-5-13(18)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 11772006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).