2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid

C18H20ClNO3S — CID 11439977

IUPAC2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid
SMILESCCN(CCOc1ccccc1Sc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C18H20ClNO3S/c1-2-20(13-18(21)22)10-11-23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)
InChIKeyDIQWCGHKVIQUSN-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.28
Rot. Bonds9

About 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid

2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid (PubChem CID 11439977) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid
PubChem CID11439977
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid
SMILESCCN(CCOc1ccccc1Sc1cccc(Cl)c1)CC(=O)O
InChIInChI=1S/C18H20ClNO3S/c1-2-20(13-18(21)22)10-11-23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)
InChIKeyDIQWCGHKVIQUSN-UHFFFAOYSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(2-(2-(3-chlorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 11372350
(S)-1-(2-(4-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414479
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-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11739625
2-((2-(2-(3-Fluorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11772006
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid (CID 11439977) is 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid is CCN(CCOc1ccccc1Sc1cccc(Cl)c1)CC(=O)O.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid?
The InChIKey is DIQWCGHKVIQUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-2-20(13-18(21)22)10-11-23-16-8-3-4-9-17(16)24-15-7-5-6-14(19)12-15/h3-9,12H,2,10-11,13H2,1H3,(H,21,22).
What are the key properties of 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid?
2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid has a molecular weight of 365.88 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)sulfanylphenoxy]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 11439977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).