5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid

C13H13BrO3S — CID 170481223

IUPAC5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyRYQUPRZELUXKLW-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.83
Rot. Bonds5

About 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid

5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid (PubChem CID 170481223) has the molecular formula C13H13BrO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
PubChem CID170481223
Molecular FormulaC13H13BrO3S
Molecular Weight329.22 g/mol
Exact Mass327.98
IUPAC Name5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17)
InChIKeyRYQUPRZELUXKLW-UHFFFAOYSA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.83
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

5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid?
The IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid (CID 170481223) is 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid.
What is the SMILES notation for 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid?
The canonical SMILES for 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid is CC(=O)SCCC=Cc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid?
The InChIKey is RYQUPRZELUXKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7H2,1H3,(H,16,17).
What are the key properties of 5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid?
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid has a molecular weight of 329.22 g/mol, XLogP of 3.83, 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-bromobenzoic acid is sourced from PubChem (CID 170481223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).