3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid

C14H16O3S — CID 169457748

IUPAC3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
SMILESCC(=O)SCC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C14H16O3S/c1-11(15)18-10-4-7-12-5-2-3-6-13(12)8-9-14(16)17/h2-7H,8-10H2,1H3,(H,16,17)
InChIKeyQNLXGBFAAWTSCQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.00
Rot. Bonds6

About 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid

3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid (PubChem CID 169457748) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
PubChem CID169457748
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
SMILESCC(=O)SCC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C14H16O3S/c1-11(15)18-10-4-7-12-5-2-3-6-13(12)8-9-14(16)17/h2-7H,8-10H2,1H3,(H,16,17)
InChIKeyQNLXGBFAAWTSCQ-UHFFFAOYSA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid (CID 169457748) is 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid is CC(=O)SCC=Cc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid?
The InChIKey is QNLXGBFAAWTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-11(15)18-10-4-7-12-5-2-3-6-13(12)8-9-14(16)17/h2-7H,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid?
3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid is sourced from PubChem (CID 169457748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).