actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid

C13H18AcO4S — CID 22949876

IUPACactinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCSCCO)cc1.[Ac]
InChIInChI=1S/C13H18O4S.Ac/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;/h1-2,4-5,14H,3,6-10H2,(H,15,16);
InChIKeyWHIOCJLIRBMZDG-UHFFFAOYSA-N
MW497.35 g/mol
LogP1.81
Rot. Bonds9

About actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid

actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid (PubChem CID 22949876) has the molecular formula C13H18AcO4S and a molecular weight of 497.35 g/mol. Its IUPAC name is actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Nameactinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
PubChem CID22949876
Molecular FormulaC13H18AcO4S
Molecular Weight497.35 g/mol
Exact Mass497.12
IUPAC Nameactinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCSCCO)cc1.[Ac]
InChIInChI=1S/C13H18O4S.Ac/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;/h1-2,4-5,14H,3,6-10H2,(H,15,16);
InChIKeyWHIOCJLIRBMZDG-UHFFFAOYSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide
CID 158668854
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
CID 43238038
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
(E)-3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 94233238
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-[4-(ethylphosphanylmethoxy)phenyl]propanoic acid
CID 143338462
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127

Frequently Asked Questions

What is the IUPAC name of actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid (CID 22949876) is actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCCSCCO)cc1.[Ac].
What is the InChIKey of actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid?
The InChIKey is WHIOCJLIRBMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.Ac/c14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;/h1-2,4-5,14H,3,6-10H2,(H,15,16);.
What are the key properties of actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid?
actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid has a molecular weight of 497.35 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22949876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).