3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione

C13H23NO2S — CID 143369174

IUPAC3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
SMILESCCC(C)(C)N1C(=O)CC(SC(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2S/c1-7-13(5,6)14-10(15)8-9(11(14)16)17-12(2,3)4/h9H,7-8H2,1-6H3
InChIKeyNCBBVZLCKVMOKQ-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.83
Rot. Bonds3

About 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione

3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione (PubChem CID 143369174) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
PubChem CID143369174
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
SMILESCCC(C)(C)N1C(=O)CC(SC(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2S/c1-7-13(5,6)14-10(15)8-9(11(14)16)17-12(2,3)4/h9H,7-8H2,1-6H3
InChIKeyNCBBVZLCKVMOKQ-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217
1-[1-[1-tert-butyl-9-(2,2-dimethylpropoxy)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d]triazol-6-yl]-2-methylpropan-2-yl]-3-tert-butylsulfanylpyrrolidine-2,5-dione
CID 146327129
3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
CID 160881592
2,2,4-trimethyl-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoyl iodide
CID 155374910
1-tert-butyl-3-(methylsulfanylmethylsulfanyl)pyrrolidine-2,5-dione
CID 139436846
4-(2-methylbutan-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 154985598
1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide
CID 159741670
1-tert-butyl-3-(2,2-dimethylbutyl)pyrrolidine-2,5-dione
CID 170254853
4-(3-amino-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2,4-dimethylpentanal
CID 166829329
CID 174135081
CID 174135081
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione (CID 143369174) is 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione is CCC(C)(C)N1C(=O)CC(SC(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione?
The InChIKey is NCBBVZLCKVMOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-7-13(5,6)14-10(15)8-9(11(14)16)17-12(2,3)4/h9H,7-8H2,1-6H3.
What are the key properties of 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione?
3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione has a molecular weight of 257.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 143369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).