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

C18H20FNO3S — CID 11210260

IUPAC2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid
SMILESCC(CN(C)CC(=O)O)Oc1ccccc1Sc1cccc(F)c1
InChIInChI=1S/C18H20FNO3S/c1-13(11-20(2)12-18(21)22)23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyOOVGXQZTWHBKMD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.76
Rot. Bonds8

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

2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid (PubChem CID 11210260) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid
PubChem CID11210260
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid
SMILESCC(CN(C)CC(=O)O)Oc1ccccc1Sc1cccc(F)c1
InChIInChI=1S/C18H20FNO3S/c1-13(11-20(2)12-18(21)22)23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyOOVGXQZTWHBKMD-UHFFFAOYSA-N
XLogP3.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid (CID 11210260) is 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid is CC(CN(C)CC(=O)O)Oc1ccccc1Sc1cccc(F)c1.
What is the InChIKey of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid?
The InChIKey is OOVGXQZTWHBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-13(11-20(2)12-18(21)22)23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)10-15/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid?
2-[2-[2-(3-fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 3.76, 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]propyl-methylamino]acetic acid is sourced from PubChem (CID 11210260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).