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

C14H15FO3S — CID 170480631

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

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

2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid (PubChem CID 170480631) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
PubChem CID170480631
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Name2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
SMILESCC(=O)SCCC=Cc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C14H15FO3S/c1-10(16)19-7-3-2-4-11-5-6-12(9-14(17)18)13(15)8-11/h2,4-6,8H,3,7,9H2,1H3,(H,17,18)
InChIKeyNMLFLVPORDEDLK-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'}

Analyze 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
2-[2-fluoro-5-[(E)-pent-1-enyl]phenyl]acetic acid
CID 78325099
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid (CID 170480631) is 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid is CC(=O)SCCC=Cc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid?
The InChIKey is NMLFLVPORDEDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-10(16)19-7-3-2-4-11-5-6-12(9-14(17)18)13(15)8-11/h2,4-6,8H,3,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid?
2-[4-(4-acetylsulfanylbut-1-enyl)-2-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-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 170480631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).