6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid

C13H21NO4S — CID 137402540

IUPAC6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid
SMILESCC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-9(2)19-10-8-11(15)14(13(10)18)7-5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyHCHXIFSZVUKADX-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.90
Rot. Bonds8

About 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid

6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid (PubChem CID 137402540) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid
PubChem CID137402540
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid
SMILESCC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4S/c1-9(2)19-10-8-11(15)14(13(10)18)7-5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyHCHXIFSZVUKADX-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid (CID 137402540) is 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid is CC(C)SC1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The InChIKey is HCHXIFSZVUKADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-9(2)19-10-8-11(15)14(13(10)18)7-5-3-4-6-12(16)17/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 137402540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).