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

C15H25NO4S — CID 137401952

IUPAC6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid
SMILESCCC(CC)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C15H25NO4S/c1-3-11(4-2)21-12-10-13(17)16(15(12)20)9-7-5-6-8-14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyMUIHGJYCJCQKJG-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.68
Rot. Bonds10

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

6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid (PubChem CID 137401952) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid
PubChem CID137401952
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Name6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid
SMILESCCC(CC)SC1CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C15H25NO4S/c1-3-11(4-2)21-12-10-13(17)16(15(12)20)9-7-5-6-8-14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyMUIHGJYCJCQKJG-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.68
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-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid (CID 137401952) is 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid is CCC(CC)SC1CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
The InChIKey is MUIHGJYCJCQKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-3-11(4-2)21-12-10-13(17)16(15(12)20)9-7-5-6-8-14(18)19/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid?
6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid has a molecular weight of 315.44 g/mol, XLogP of 2.68, 10 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-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 137401952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).