1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one

C13H25NOS — CID 58263851

IUPAC1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one
SMILESCC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C13H25NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyRSIQKQIUBDABCS-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.17
Rot. Bonds2

About 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one

1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one (PubChem CID 58263851) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one
PubChem CID58263851
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one
SMILESCC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C13H25NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10H,7-9H2,1-6H3
InChIKeyRSIQKQIUBDABCS-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one (CID 58263851) is 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one is CC(C)(C)CSC1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one?
The InChIKey is RSIQKQIUBDABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-12(2,3)9-16-10-7-11(15)14(8-10)13(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one?
1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one has a molecular weight of 243.42 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 58263851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).