1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione

C12H21NO2S — CID 58166005

IUPAC1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H21NO2S/c1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6/h8H,7H2,1-6H3
InChIKeyHEELSVXCCFMEHA-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.44
Rot. Bonds1

About 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione

1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione (PubChem CID 58166005) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione
PubChem CID58166005
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione
SMILESCC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H21NO2S/c1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6/h8H,7H2,1-6H3
InChIKeyHEELSVXCCFMEHA-UHFFFAOYSA-N
XLogP2.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione (CID 58166005) is 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione is CC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione?
The InChIKey is HEELSVXCCFMEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6/h8H,7H2,1-6H3.
What are the key properties of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione?
1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione has a molecular weight of 243.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58166005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).