1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione

C10H17NO3S — CID 59301268

IUPAC1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCOCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C10H17NO3S/c1-14-6-4-3-5-11-9(12)7-8(15-2)10(11)13/h8H,3-7H2,1-2H3
InChIKeyDBYOINCODPGGOY-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.90
Rot. Bonds6

About 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione

1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 59301268) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID59301268
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCOCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C10H17NO3S/c1-14-6-4-3-5-11-9(12)7-8(15-2)10(11)13/h8H,3-7H2,1-2H3
InChIKeyDBYOINCODPGGOY-UHFFFAOYSA-N
XLogP0.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.90
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

[1-(4-Methoxybutyl)-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 59335520
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-Methylpropyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 14181919
1-Methyl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 14641680
1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 15224774
S-(1-acetyl-5-oxopyrrolidin-3-yl) ethanethioate
CID 15291675
Trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium
CID 18966532
3-Methylsulfanyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 20777967
1-Ethyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 57836645

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione (CID 59301268) is 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione is COCCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is DBYOINCODPGGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-14-6-4-3-5-11-9(12)7-8(15-2)10(11)13/h8H,3-7H2,1-2H3.
What are the key properties of 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione?
1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 231.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 59301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).