2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid

C13H15FO3S — CID 18980760

IUPAC2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid
SMILESCC(=O)SCC(C(=O)O)C(C)c1ccccc1F
InChIInChI=1S/C13H15FO3S/c1-8(10-5-3-4-6-12(10)14)11(13(16)17)7-18-9(2)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyPIISHONHUJASNB-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.91
Rot. Bonds5

About 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid

2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid (PubChem CID 18980760) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid
PubChem CID18980760
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid
SMILESCC(=O)SCC(C(=O)O)C(C)c1ccccc1F
InChIInChI=1S/C13H15FO3S/c1-8(10-5-3-4-6-12(10)14)11(13(16)17)7-18-9(2)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)
InChIKeyPIISHONHUJASNB-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.91
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 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid (CID 18980760) is 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid is CC(=O)SCC(C(=O)O)C(C)c1ccccc1F.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid?
The InChIKey is PIISHONHUJASNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-8(10-5-3-4-6-12(10)14)11(13(16)17)7-18-9(2)15/h3-6,8,11H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid?
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)butanoic acid is sourced from PubChem (CID 18980760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).