2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid

C13H13NO4S — CID 22961243

IUPAC2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid
SMILESCC(=O)SCC(COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-9(15)19-8-11(13(16)17)7-18-12-4-2-10(6-14)3-5-12/h2-5,11H,7-8H2,1H3,(H,16,17)
InChIKeyHAGNHULNYBWVSE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.92
Rot. Bonds6

About 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid

2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid (PubChem CID 22961243) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid
PubChem CID22961243
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid
SMILESCC(=O)SCC(COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-9(15)19-8-11(13(16)17)7-18-12-4-2-10(6-14)3-5-12/h2-5,11H,7-8H2,1H3,(H,16,17)
InChIKeyHAGNHULNYBWVSE-UHFFFAOYSA-N
XLogP1.92
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid (CID 22961243) is 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid is CC(=O)SCC(COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid?
The InChIKey is HAGNHULNYBWVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9(15)19-8-11(13(16)17)7-18-12-4-2-10(6-14)3-5-12/h2-5,11H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid?
2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-(4-cyanophenoxy)propanoic acid is sourced from PubChem (CID 22961243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).