3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione

C23H41NO3S — CID 58312233

IUPAC3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione
SMILESCCCCCCCC(=O)CCCCCCCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C23H41NO3S/c1-3-4-5-10-13-16-20(25)17-14-11-8-6-7-9-12-15-18-24-22(26)19-21(28-2)23(24)27/h21H,3-19H2,1-2H3
InChIKeyRPNWDCDXICBZLZ-UHFFFAOYSA-N
MW411.65 g/mol
LogP5.92
Rot. Bonds18

About 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione

3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione (PubChem CID 58312233) has the molecular formula C23H41NO3S and a molecular weight of 411.65 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione
PubChem CID58312233
Molecular FormulaC23H41NO3S
Molecular Weight411.65 g/mol
Exact Mass411.28
IUPAC Name3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione
SMILESCCCCCCCC(=O)CCCCCCCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C23H41NO3S/c1-3-4-5-10-13-16-20(25)17-14-11-8-6-7-9-12-15-18-24-22(26)19-21(28-2)23(24)27/h21H,3-19H2,1-2H3
InChIKeyRPNWDCDXICBZLZ-UHFFFAOYSA-N
XLogP5.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
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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Related Compounds

6-[2,5-Dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
CID 144702361
6-[2,5-Dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
CID 144702364
3-[4-(Dimethylamino)butylsulfanyl]-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 20760730
3-Ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805536
3-Ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
1-(3-Octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
CID 21259937
1-(3-Dodecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
CID 21260024
1-(2-Octadecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione
CID 21260026
1-(10-Octylsulfanyldecyl)pyrrolidine-2,5-dione
CID 21260057
1-(10-Dodecan-3-ylsulfanyldecyl)pyrrolidine-2,5-dione
CID 21260068
1-(5-Dodecan-5-ylsulfanylpentyl)pyrrolidine-2,5-dione
CID 21260069
1-(2-Dodecan-2-ylsulfanylethyl)pyrrolidine-2,5-dione
CID 21260077

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione (CID 58312233) is 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione is CCCCCCCC(=O)CCCCCCCCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione?
The InChIKey is RPNWDCDXICBZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3S/c1-3-4-5-10-13-16-20(25)17-14-11-8-6-7-9-12-15-18-24-22(26)19-21(28-2)23(24)27/h21H,3-19H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione?
3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione has a molecular weight of 411.65 g/mol, XLogP of 5.92, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(11-oxooctadecyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 58312233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).