2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid

C13H13FO3S — CID 170480370

IUPAC2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
SMILESCC(=O)SCCC=Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H13FO3S/c1-9(15)18-7-3-2-4-10-8-11(14)5-6-12(10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyQHTGHNCEEDMLAY-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid

2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid (PubChem CID 170480370) has the molecular formula C13H13FO3S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
PubChem CID170480370
Molecular FormulaC13H13FO3S
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Name2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
SMILESCC(=O)SCCC=Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H13FO3S/c1-9(15)18-7-3-2-4-10-8-11(14)5-6-12(10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyQHTGHNCEEDMLAY-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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-acetylsulfanylbut-1-enyl)-4-fluorobenzoic 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

2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
1-[4-fluoro-2-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476850

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid (CID 170480370) is 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid is CC(=O)SCCC=Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid?
The InChIKey is QHTGHNCEEDMLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3S/c1-9(15)18-7-3-2-4-10-8-11(14)5-6-12(10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid?
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid is sourced from PubChem (CID 170480370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).