1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione

C8H13NO2S — CID 79517091

IUPAC1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione
SMILESCSCCCN1CC(=O)CC1=O
InChIInChI=1S/C8H13NO2S/c1-12-4-2-3-9-6-7(10)5-8(9)11/h2-6H2,1H3
InChIKeyWZSZBDIJFWGREX-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.54
Rot. Bonds4

About 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione

1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione (PubChem CID 79517091) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione
PubChem CID79517091
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione
SMILESCSCCCN1CC(=O)CC1=O
InChIInChI=1S/C8H13NO2S/c1-12-4-2-3-9-6-7(10)5-8(9)11/h2-6H2,1H3
InChIKeyWZSZBDIJFWGREX-UHFFFAOYSA-N
XLogP0.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione?
The IUPAC name of 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione (CID 79517091) is 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione is CSCCCN1CC(=O)CC1=O.
What is the InChIKey of 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione?
The InChIKey is WZSZBDIJFWGREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-12-4-2-3-9-6-7(10)5-8(9)11/h2-6H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione?
1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione has a molecular weight of 187.26 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 79517091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).