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

C10H15NO3S — CID 139380902

IUPAC6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
SMILESO=CCCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C10H15NO3S/c12-6-4-2-1-3-5-11-9(13)7-8(15)10(11)14/h6,8,15H,1-5,7H2
InChIKeyBNCNQIOFYKBMAT-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.80
Rot. Bonds6

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

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal (PubChem CID 139380902) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal.

Molecular Properties

Compound Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
PubChem CID139380902
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
SMILESO=CCCCCCN1C(=O)CC(S)C1=O
InChIInChI=1S/C10H15NO3S/c12-6-4-2-1-3-5-11-9(13)7-8(15)10(11)14/h6,8,15H,1-5,7H2
InChIKeyBNCNQIOFYKBMAT-UHFFFAOYSA-N
XLogP0.80
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)hexanal?
The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal (CID 139380902) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal.
What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal?
The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal is O=CCCCCCN1C(=O)CC(S)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal?
The InChIKey is BNCNQIOFYKBMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-6-4-2-1-3-5-11-9(13)7-8(15)10(11)14/h6,8,15H,1-5,7H2.
What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal?
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal has a molecular weight of 229.30 g/mol, XLogP of 0.80, 6 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-sulfanylpyrrolidin-1-yl)hexanal is sourced from PubChem (CID 139380902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).