2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine

C9H19NO2S — CID 170241738

IUPAC2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine
SMILESCOOCC1CCCN1SC(C)C
InChIInChI=1S/C9H19NO2S/c1-8(2)13-10-6-4-5-9(10)7-12-11-3/h8-9H,4-7H2,1-3H3
InChIKeyKYLNBAXBMGMRIA-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.09
Rot. Bonds5

About 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine

2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine (PubChem CID 170241738) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine.

Molecular Properties

Compound Name2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine
PubChem CID170241738
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine
SMILESCOOCC1CCCN1SC(C)C
InChIInChI=1S/C9H19NO2S/c1-8(2)13-10-6-4-5-9(10)7-12-11-3/h8-9H,4-7H2,1-3H3
InChIKeyKYLNBAXBMGMRIA-UHFFFAOYSA-N
XLogP2.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine?
The IUPAC name of 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine (CID 170241738) is 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine.
What is the SMILES notation for 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine?
The canonical SMILES for 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine is COOCC1CCCN1SC(C)C.
What is the InChIKey of 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine?
The InChIKey is KYLNBAXBMGMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(2)13-10-6-4-5-9(10)7-12-11-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine?
2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine has a molecular weight of 205.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylperoxymethyl)-1-propan-2-ylsulfanylpyrrolidine is sourced from PubChem (CID 170241738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).