1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione

C13H23NO2S — CID 71127217

IUPAC1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2S/c1-12(2,3)8-17-9-7-10(15)14(11(9)16)13(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFOIZLLFSXNLRKD-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.69
Rot. Bonds2

About 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione

1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 71127217) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
PubChem CID71127217
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2S/c1-12(2,3)8-17-9-7-10(15)14(11(9)16)13(4,5)6/h9H,7-8H2,1-6H3
InChIKeyFOIZLLFSXNLRKD-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.69
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-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione (CID 71127217) is 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione is CC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is FOIZLLFSXNLRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-12(2,3)8-17-9-7-10(15)14(11(9)16)13(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione?
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 257.40 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 71127217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).