1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one

C13H25NO2S — CID 118284553

IUPAC1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one
SMILESCOC1CC(SC(C)(C)C)C(=O)N1C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2,3)14-10(16-7)8-9(11(14)15)17-13(4,5)6/h9-10H,8H2,1-7H3
InChIKeyTVHJOVINWMZITN-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.89
Rot. Bonds2

About 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one

1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one (PubChem CID 118284553) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one
PubChem CID118284553
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one
SMILESCOC1CC(SC(C)(C)C)C(=O)N1C(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2,3)14-10(16-7)8-9(11(14)15)17-13(4,5)6/h9-10H,8H2,1-7H3
InChIKeyTVHJOVINWMZITN-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one
CID 58263851
1-(4-Methoxybutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 59301268
1-(4-Methoxybutan-2-yl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 59378711
Ethyl 2-(2,2,3-trimethyl-4-oxo-1,3-thiazolidin-5-yl)acetate
CID 59554935
1-[2-(2-Methoxyethylsulfanyl)ethyl]pyrrolidin-2-one
CID 67979058
5-Methoxy-1-methyl-3-methylsulfanylpyrrolidin-2-one
CID 118287828
3-Tert-butylsulfanyl-5-methoxy-1-methylpyrrolidin-2-one
CID 118287894
1-Tert-butyl-4-tert-butylsulfanyl-5-hydroxypyrrolidin-2-one
CID 122607173
4-Tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
CID 122609163
4-Butan-2-ylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
CID 123797907
1-Tert-butyl-4-(2-methylpropylsulfanyl)pyrrolidin-2-one
CID 126549617
5-Hydroxy-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidin-2-one
CID 126671046

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one (CID 118284553) is 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one is COC1CC(SC(C)(C)C)C(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one?
The InChIKey is TVHJOVINWMZITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-12(2,3)14-10(16-7)8-9(11(14)15)17-13(4,5)6/h9-10H,8H2,1-7H3.
What are the key properties of 1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one?
1-tert-butyl-3-tert-butylsulfanyl-5-methoxypyrrolidin-2-one has a molecular weight of 259.41 g/mol, XLogP of 2.89, 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-tert-butylsulfanyl-5-methoxypyrrolidin-2-one is sourced from PubChem (CID 118284553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).