5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid

C13H12F2O3S — CID 170481239

IUPAC5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H12F2O3S/c1-8(16)19-5-3-2-4-9-6-10(13(17)18)12(15)7-11(9)14/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyUJGMVEHFGOPNFJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.35
Rot. Bonds5

About 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid

5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid (PubChem CID 170481239) has the molecular formula C13H12F2O3S and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
PubChem CID170481239
Molecular FormulaC13H12F2O3S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H12F2O3S/c1-8(16)19-5-3-2-4-9-6-10(13(17)18)12(15)7-11(9)14/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyUJGMVEHFGOPNFJ-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.35
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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Related Compounds

S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid (CID 170481239) is 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid is CC(=O)SCCC=Cc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid?
The InChIKey is UJGMVEHFGOPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3S/c1-8(16)19-5-3-2-4-9-6-10(13(17)18)12(15)7-11(9)14/h2,4,6-7H,3,5H2,1H3,(H,17,18).
What are the key properties of 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid?
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid has a molecular weight of 286.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 170481239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).