2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid

C13H13FO3S — CID 169457720

IUPAC2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
SMILESCC(=O)SCC=Cc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H13FO3S/c1-9(15)18-6-2-3-11-7-10(8-13(16)17)4-5-12(11)14/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeySQCMOULWVUYSOP-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid

2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid (PubChem CID 169457720) has the molecular formula C13H13FO3S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
PubChem CID169457720
Molecular FormulaC13H13FO3S
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
SMILESCC(=O)SCC=Cc1cc(CC(=O)O)ccc1F
InChIInChI=1S/C13H13FO3S/c1-9(15)18-6-2-3-11-7-10(8-13(16)17)4-5-12(11)14/h2-5,7H,6,8H2,1H3,(H,16,17)
InChIKeySQCMOULWVUYSOP-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid (CID 169457720) is 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid is CC(=O)SCC=Cc1cc(CC(=O)O)ccc1F.
What is the InChIKey of 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid?
The InChIKey is SQCMOULWVUYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3S/c1-9(15)18-6-2-3-11-7-10(8-13(16)17)4-5-12(11)14/h2-5,7H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid?
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 169457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).