2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid

C13H15NO3S — CID 170480547

IUPAC2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
SMILESCC(=O)SCCC=Cc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-9(15)18-8-3-2-5-10-11(13(16)17)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,16,17)
InChIKeyVYGOWGIDKVVOGB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid

2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid (PubChem CID 170480547) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
PubChem CID170480547
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
SMILESCC(=O)SCCC=Cc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H15NO3S/c1-9(15)18-8-3-2-5-10-11(13(16)17)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,16,17)
InChIKeyVYGOWGIDKVVOGB-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'}

Analyze 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic 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

5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480864
S-[4-[4-amino-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170480198

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid?
The IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid (CID 170480547) is 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid.
What is the SMILES notation for 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid?
The canonical SMILES for 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid is CC(=O)SCCC=Cc1c(N)cccc1C(=O)O.
What is the InChIKey of 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid?
The InChIKey is VYGOWGIDKVVOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-9(15)18-8-3-2-5-10-11(13(16)17)6-4-7-12(10)14/h2,4-7H,3,8,14H2,1H3,(H,16,17).
What are the key properties of 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid?
2-(4-acetylsulfanylbut-1-enyl)-3-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 2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid is sourced from PubChem (CID 170480547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).