2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid

C14H15FO3S — CID 170480635

IUPAC2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
SMILESCC(=O)SCCC=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C14H15FO3S/c1-10(16)19-7-3-2-4-11-5-6-13(15)8-12(11)9-14(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18)
InChIKeyFSOOVWVAUQONNI-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.14
Rot. Bonds6

About 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid

2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid (PubChem CID 170480635) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
PubChem CID170480635
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Name2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
SMILESCC(=O)SCCC=Cc1ccc(F)cc1CC(=O)O
InChIInChI=1S/C14H15FO3S/c1-10(16)19-7-3-2-4-11-5-6-13(15)8-12(11)9-14(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18)
InChIKeyFSOOVWVAUQONNI-UHFFFAOYSA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid (CID 170480635) is 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid is CC(=O)SCCC=Cc1ccc(F)cc1CC(=O)O.
What is the InChIKey of 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid?
The InChIKey is FSOOVWVAUQONNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-10(16)19-7-3-2-4-11-5-6-13(15)8-12(11)9-14(17)18/h2,4-6,8H,3,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid?
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid is sourced from PubChem (CID 170480635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).