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

C10H15NO4S — CID 71344049

IUPAC6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C10H15NO4S/c12-8-6-7(16)10(15)11(8)5-3-1-2-4-9(13)14/h7,16H,1-6H2,(H,13,14)
InChIKeyWCUXBNLBBGRJCW-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.69
Rot. Bonds6

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

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid (PubChem CID 71344049) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid
PubChem CID71344049
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C10H15NO4S/c12-8-6-7(16)10(15)11(8)5-3-1-2-4-9(13)14/h7,16H,1-6H2,(H,13,14)
InChIKeyWCUXBNLBBGRJCW-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid (CID 71344049) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)CC(S)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid?
The InChIKey is WCUXBNLBBGRJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c12-8-6-7(16)10(15)11(8)5-3-1-2-4-9(13)14/h7,16H,1-6H2,(H,13,14).
What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid?
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 71344049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).