3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione

C12H21NO2S — CID 139439852

IUPAC3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione
SMILESCCC(C)SC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H21NO2S/c1-6-8(2)16-9-7-10(14)13(11(9)15)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyBDDSJXWRYGVBDJ-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.44
Rot. Bonds3

About 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione

3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione (PubChem CID 139439852) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione
PubChem CID139439852
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione
SMILESCCC(C)SC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H21NO2S/c1-6-8(2)16-9-7-10(14)13(11(9)15)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyBDDSJXWRYGVBDJ-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione?
The IUPAC name of 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione (CID 139439852) is 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione?
The canonical SMILES for 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione is CCC(C)SC1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione?
The InChIKey is BDDSJXWRYGVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-6-8(2)16-9-7-10(14)13(11(9)15)12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione?
3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione has a molecular weight of 243.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-1-tert-butylpyrrolidine-2,5-dione is sourced from PubChem (CID 139439852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).