2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid

C12H13FO3S — CID 18980768

IUPAC2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid
SMILESCC(=O)SC(C(=O)O)C(C)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-7(9-3-5-10(13)6-4-9)11(12(15)16)17-8(2)14/h3-7,11H,1-2H3,(H,15,16)
InChIKeyRFIFBOXCGMLELD-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.66
Rot. Bonds4

About 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid

2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid (PubChem CID 18980768) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid
PubChem CID18980768
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid
SMILESCC(=O)SC(C(=O)O)C(C)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-7(9-3-5-10(13)6-4-9)11(12(15)16)17-8(2)14/h3-7,11H,1-2H3,(H,15,16)
InChIKeyRFIFBOXCGMLELD-UHFFFAOYSA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.66
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-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid?
The IUPAC name of 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid (CID 18980768) is 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid is CC(=O)SC(C(=O)O)C(C)c1ccc(F)cc1.
What is the InChIKey of 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid?
The InChIKey is RFIFBOXCGMLELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-7(9-3-5-10(13)6-4-9)11(12(15)16)17-8(2)14/h3-7,11H,1-2H3,(H,15,16).
What are the key properties of 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid?
2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-3-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 18980768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).