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

C9H17NO2S — CID 122609163

IUPAC4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC(SC(C)(C)C)C1O
InChIInChI=1S/C9H17NO2S/c1-9(2,3)13-6-5-7(11)10(4)8(6)12/h6,8,12H,5H2,1-4H3
InChIKeyBSUMMFVFKPIPIM-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.07
Rot. Bonds1

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

4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 122609163) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
PubChem CID122609163
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC(SC(C)(C)C)C1O
InChIInChI=1S/C9H17NO2S/c1-9(2,3)13-6-5-7(11)10(4)8(6)12/h6,8,12H,5H2,1-4H3
InChIKeyBSUMMFVFKPIPIM-UHFFFAOYSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one (CID 122609163) is 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one is CN1C(=O)CC(SC(C)(C)C)C1O.
What is the InChIKey of 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is BSUMMFVFKPIPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)13-6-5-7(11)10(4)8(6)12/h6,8,12H,5H2,1-4H3.
What are the key properties of 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one?
4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 203.31 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-5-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122609163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).