1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one

C13H25NOS — CID 129093249

IUPAC1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one
SMILESCC1C(SC(C)(C)C)CC(=O)N1C(C)(C)C
InChIInChI=1S/C13H25NOS/c1-9-10(16-13(5,6)7)8-11(15)14(9)12(2,3)4/h9-10H,8H2,1-7H3
InChIKeyPJRVQFNUSOEAEP-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.31
Rot. Bonds1

About 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one

1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one (PubChem CID 129093249) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one
PubChem CID129093249
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one
SMILESCC1C(SC(C)(C)C)CC(=O)N1C(C)(C)C
InChIInChI=1S/C13H25NOS/c1-9-10(16-13(5,6)7)8-11(15)14(9)12(2,3)4/h9-10H,8H2,1-7H3
InChIKeyPJRVQFNUSOEAEP-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.31
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-tert-butylsulfanyl-5-methylpyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one (CID 129093249) is 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one is CC1C(SC(C)(C)C)CC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one?
The InChIKey is PJRVQFNUSOEAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-9-10(16-13(5,6)7)8-11(15)14(9)12(2,3)4/h9-10H,8H2,1-7H3.
What are the key properties of 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one?
1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one has a molecular weight of 243.42 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-tert-butylsulfanyl-5-methylpyrrolidin-2-one is sourced from PubChem (CID 129093249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).