3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione

C13H23NO2S — CID 142573295

IUPAC3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
SMILESCCCCCCCN1C(=O)CC(SCC)C1=O
InChIInChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(15)10-11(13(14)16)17-4-2/h11H,3-10H2,1-2H3
InChIKeyPUDPOHWNODDFNP-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.84
Rot. Bonds8

About 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione

3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione (PubChem CID 142573295) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
PubChem CID142573295
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
SMILESCCCCCCCN1C(=O)CC(SCC)C1=O
InChIInChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(15)10-11(13(14)16)17-4-2/h11H,3-10H2,1-2H3
InChIKeyPUDPOHWNODDFNP-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.84
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

3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
CID 132504655
1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
CID 71426691
3-ethylsulfanyl-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-2,5-dione
CID 129268851
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione (CID 142573295) is 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione is CCCCCCCN1C(=O)CC(SCC)C1=O.
What is the InChIKey of 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione?
The InChIKey is PUDPOHWNODDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(15)10-11(13(14)16)17-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione?
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione has a molecular weight of 257.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione is sourced from PubChem (CID 142573295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).