2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid

C12H13NO3S — CID 170480181

IUPAC2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyWTZFIYHLFVTRGO-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.46
Rot. Bonds5

About 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid

2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid (PubChem CID 170480181) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
PubChem CID170480181
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
SMILESCC(=O)SCCC=Cc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16)
InChIKeyWTZFIYHLFVTRGO-UHFFFAOYSA-N
XLogP2.46
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid (CID 170480181) is 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid is CC(=O)SCCC=Cc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
The InChIKey is WTZFIYHLFVTRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9(14)17-7-3-2-4-11-8-10(12(15)16)5-6-13-11/h2,4-6,8H,3,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid?
2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170480181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).