1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione

C25H47NO2S — CID 21259937

IUPAC1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O
InChIInChI=1S/C25H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(4-2)29-22-17-21-26-24(27)19-20-25(26)28/h23H,3-22H2,1-2H3
InChIKeyLTTILRCQFWTIEY-UHFFFAOYSA-N
MW425.72 g/mol
LogP7.52
Rot. Bonds20

About 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione

1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione (PubChem CID 21259937) has the molecular formula C25H47NO2S and a molecular weight of 425.72 g/mol. Its IUPAC name is 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
PubChem CID21259937
Molecular FormulaC25H47NO2S
Molecular Weight425.72 g/mol
Exact Mass425.33
IUPAC Name1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O
InChIInChI=1S/C25H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(4-2)29-22-17-21-26-24(27)19-20-25(26)28/h23H,3-22H2,1-2H3
InChIKeyLTTILRCQFWTIEY-UHFFFAOYSA-N
XLogP7.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 57.52
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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Related Compounds

1-(2-(Decylthio)ethyl)-2-pyrrolidinone
CID 124240
1,2-Decylthioethylazacyclopentane-2-on
CID 22633677
3-(2-Aminoethylthio)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-(Hydroxyethylthio)-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512860
3-[(2-Aminoethyl)thio]-3-methyl-1-nonylpyrrolidine-2,5-dione
CID 512861
N-succinyl-S-acetylcysteamine
CID 129713559
1-Butyl-3-(butylsulfanyl)pyrrolidine-2,5-dione
CID 426442
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
1-(3-Methylsulfanylpropyl)pyrrolidine-2,5-dione
CID 12397954
1-(2-Nonylsulfanylethyl)pyrrolidin-2-one
CID 14128029
1-(4-Octylsulfanylbutyl)pyrrolidin-2-one
CID 14128034
1-(2-Methylpropyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 14181919

Frequently Asked Questions

What is the IUPAC name of 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione (CID 21259937) is 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCC1=O.
What is the InChIKey of 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
The InChIKey is LTTILRCQFWTIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23(4-2)29-22-17-21-26-24(27)19-20-25(26)28/h23H,3-22H2,1-2H3.
What are the key properties of 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione?
1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione has a molecular weight of 425.72 g/mol, XLogP of 7.52, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octadecan-3-ylsulfanylpropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 21259937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).