1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione

C26H49NO2S — CID 21260068

IUPAC1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C26H49NO2S/c1-3-5-6-7-10-13-16-19-24(4-2)30-23-18-15-12-9-8-11-14-17-22-27-25(28)20-21-26(27)29/h24H,3-23H2,1-2H3
InChIKeyKKZBDFGQLXWFOG-UHFFFAOYSA-N
MW439.75 g/mol
LogP7.91
Rot. Bonds21

About 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione

1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione (PubChem CID 21260068) has the molecular formula C26H49NO2S and a molecular weight of 439.75 g/mol. Its IUPAC name is 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione
PubChem CID21260068
Molecular FormulaC26H49NO2S
Molecular Weight439.75 g/mol
Exact Mass439.35
IUPAC Name1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCC1=O
InChIInChI=1S/C26H49NO2S/c1-3-5-6-7-10-13-16-19-24(4-2)30-23-18-15-12-9-8-11-14-17-22-27-25(28)20-21-26(27)29/h24H,3-23H2,1-2H3
InChIKeyKKZBDFGQLXWFOG-UHFFFAOYSA-N
XLogP7.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione (CID 21260068) is 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione is CCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione?
The InChIKey is KKZBDFGQLXWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO2S/c1-3-5-6-7-10-13-16-19-24(4-2)30-23-18-15-12-9-8-11-14-17-22-27-25(28)20-21-26(27)29/h24H,3-23H2,1-2H3.
What are the key properties of 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione?
1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione has a molecular weight of 439.75 g/mol, XLogP of 7.91, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21260068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).