3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione

C13H21NO4S — CID 59567340

IUPAC3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione
SMILESCOCCCSC1CC(=O)N(CCCC(C)=O)C1=O
InChIInChI=1S/C13H21NO4S/c1-10(15)5-3-6-14-12(16)9-11(13(14)17)19-8-4-7-18-2/h11H,3-9H2,1-2H3
InChIKeyYKMSEGDPVYXHLC-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.25
Rot. Bonds9

About 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione

3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione (PubChem CID 59567340) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione
PubChem CID59567340
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione
SMILESCOCCCSC1CC(=O)N(CCCC(C)=O)C1=O
InChIInChI=1S/C13H21NO4S/c1-10(15)5-3-6-14-12(16)9-11(13(14)17)19-8-4-7-18-2/h11H,3-9H2,1-2H3
InChIKeyYKMSEGDPVYXHLC-UHFFFAOYSA-N
XLogP1.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione (CID 59567340) is 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione is COCCCSC1CC(=O)N(CCCC(C)=O)C1=O.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione?
The InChIKey is YKMSEGDPVYXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-10(15)5-3-6-14-12(16)9-11(13(14)17)19-8-4-7-18-2/h11H,3-9H2,1-2H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione?
3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione has a molecular weight of 287.38 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-1-(4-oxopentyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59567340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).