3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid

C12H19NO4S — CID 142868994

IUPAC3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid
SMILESCCCC(SCCC(=O)O)N1C(=O)CCCC1=O
InChIInChI=1S/C12H19NO4S/c1-2-4-11(18-8-7-12(16)17)13-9(14)5-3-6-10(13)15/h11H,2-8H2,1H3,(H,16,17)
InChIKeyIBGYBKRRQNXJDF-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.86
Rot. Bonds7

About 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid

3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid (PubChem CID 142868994) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid
PubChem CID142868994
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid
SMILESCCCC(SCCC(=O)O)N1C(=O)CCCC1=O
InChIInChI=1S/C12H19NO4S/c1-2-4-11(18-8-7-12(16)17)13-9(14)5-3-6-10(13)15/h11H,2-8H2,1H3,(H,16,17)
InChIKeyIBGYBKRRQNXJDF-UHFFFAOYSA-N
XLogP1.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic 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

2-(2,6-Dioxopiperidin-1-yl)-4-methylsulfanylbutanoic acid
CID 43344016
1-(3-Acetylsulfanyl-2-methylpropanoyl)piperidin-1-ium-1-carboxylic acid
CID 57118136
1-(4-Methylsulfanylbutyl)piperidine-2,6-dione
CID 139959322
2-(2,6-Dioxopiperidin-1-yl)-3-ethylsulfanylpropanoic acid
CID 140478734
2-(2,6-Dioxopiperidin-1-yl)-3-methylsulfanylpropanoic acid
CID 140478735
3-Butylsulfanyl-2-(2,6-dioxopiperidin-1-yl)propanoic acid
CID 140478741
4-Butylsulfanyl-2-(2,6-dioxopiperidin-1-yl)butanoic acid
CID 140478760
2-(2,6-Dioxopiperidin-1-yl)-4-ethylsulfanylbutanoic acid
CID 140478762
2-(2,6-Dioxopiperidin-1-yl)-3-propylsulfanylpropanoic acid
CID 140478764
2-(2,6-Dioxopiperidin-1-yl)-4-propylsulfanylbutanoic acid
CID 140478765
3-[(2,6-Dioxopiperidin-1-yl)methylsulfanyl]propanoic acid
CID 142868989
4-[(2,6-Dioxopiperidin-1-yl)methylsulfanyl]butanoic acid
CID 142868990

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid?
The IUPAC name of 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid (CID 142868994) is 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid?
The canonical SMILES for 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid is CCCC(SCCC(=O)O)N1C(=O)CCCC1=O.
What is the InChIKey of 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid?
The InChIKey is IBGYBKRRQNXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-2-4-11(18-8-7-12(16)17)13-9(14)5-3-6-10(13)15/h11H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid?
3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid has a molecular weight of 273.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dioxopiperidin-1-yl)butylsulfanyl]propanoic acid is sourced from PubChem (CID 142868994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).