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

C13H15NO3S — CID 170480540

IUPAC5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H15NO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7,14H2,1H3,(H,16,17)
InChIKeyFKPOVWSMKSHNRB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.65
Rot. Bonds5

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

5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid (PubChem CID 170480540) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid.

Molecular Properties

Compound Name5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
PubChem CID170480540
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
SMILESCC(=O)SCCC=Cc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C13H15NO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7,14H2,1H3,(H,16,17)
InChIKeyFKPOVWSMKSHNRB-UHFFFAOYSA-N
XLogP2.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
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-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid?
The IUPAC name of 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid (CID 170480540) is 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid.
What is the SMILES notation for 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid?
The canonical SMILES for 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid is CC(=O)SCCC=Cc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid?
The InChIKey is FKPOVWSMKSHNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(15)18-7-3-2-4-10-5-6-12(14)11(8-10)13(16)17/h2,4-6,8H,3,7,14H2,1H3,(H,16,17).
What are the key properties of 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid?
5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid is sourced from PubChem (CID 170480540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).