1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione

C13H18N2O4S — CID 89185151

IUPAC1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCN2C(=O)CC(S)C2=O)C1=O
InChIInChI=1S/C13H18N2O4S/c1-8-6-10(16)14(12(8)18)4-2-3-5-15-11(17)7-9(20)13(15)19/h8-9,20H,2-7H2,1H3
InChIKeyAZBICTQIHWPQRS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.22
Rot. Bonds5

About 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione

1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 89185151) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
PubChem CID89185151
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCCCN2C(=O)CC(S)C2=O)C1=O
InChIInChI=1S/C13H18N2O4S/c1-8-6-10(16)14(12(8)18)4-2-3-5-15-11(17)7-9(20)13(15)19/h8-9,20H,2-7H2,1H3
InChIKeyAZBICTQIHWPQRS-UHFFFAOYSA-N
XLogP0.22
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione (CID 89185151) is 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCCCN2C(=O)CC(S)C2=O)C1=O.
What is the InChIKey of 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is AZBICTQIHWPQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-10(16)14(12(8)18)4-2-3-5-15-11(17)7-9(20)13(15)19/h8-9,20H,2-7H2,1H3.
What are the key properties of 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione?
1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 298.36 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 89185151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).