3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one

C12H23NOS — CID 67806107

IUPAC3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)CSCC1CCN(C(C)C)C1=O
InChIInChI=1S/C12H23NOS/c1-9(2)7-15-8-11-5-6-13(10(3)4)12(11)14/h9-11H,5-8H2,1-4H3
InChIKeyJFSXDRHBMODFRQ-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.63
Rot. Bonds5

About 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one

3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one (PubChem CID 67806107) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one
PubChem CID67806107
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)CSCC1CCN(C(C)C)C1=O
InChIInChI=1S/C12H23NOS/c1-9(2)7-15-8-11-5-6-13(10(3)4)12(11)14/h9-11H,5-8H2,1-4H3
InChIKeyJFSXDRHBMODFRQ-UHFFFAOYSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one (CID 67806107) is 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one is CC(C)CSCC1CCN(C(C)C)C1=O.
What is the InChIKey of 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is JFSXDRHBMODFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-9(2)7-15-8-11-5-6-13(10(3)4)12(11)14/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one?
3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 229.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanylmethyl)-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 67806107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).