3-(ethylsulfonylmethyl)-4-methylpyrrolidine

C8H17NO2S — CID 137387250

IUPAC3-(ethylsulfonylmethyl)-4-methylpyrrolidine
SMILESCCS(=O)(=O)CC1CNCC1C
InChIInChI=1S/C8H17NO2S/c1-3-12(10,11)6-8-5-9-4-7(8)2/h7-9H,3-6H2,1-2H3
InChIKeyJIJBDEVKSSJOCB-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.28
Rot. Bonds3

About 3-(ethylsulfonylmethyl)-4-methylpyrrolidine

3-(ethylsulfonylmethyl)-4-methylpyrrolidine (PubChem CID 137387250) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-4-methylpyrrolidine
PubChem CID137387250
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(ethylsulfonylmethyl)-4-methylpyrrolidine
SMILESCCS(=O)(=O)CC1CNCC1C
InChIInChI=1S/C8H17NO2S/c1-3-12(10,11)6-8-5-9-4-7(8)2/h7-9H,3-6H2,1-2H3
InChIKeyJIJBDEVKSSJOCB-UHFFFAOYSA-N
XLogP0.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-4-methylpyrrolidine?
The IUPAC name of 3-(ethylsulfonylmethyl)-4-methylpyrrolidine (CID 137387250) is 3-(ethylsulfonylmethyl)-4-methylpyrrolidine.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-4-methylpyrrolidine?
The canonical SMILES for 3-(ethylsulfonylmethyl)-4-methylpyrrolidine is CCS(=O)(=O)CC1CNCC1C.
What is the InChIKey of 3-(ethylsulfonylmethyl)-4-methylpyrrolidine?
The InChIKey is JIJBDEVKSSJOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-12(10,11)6-8-5-9-4-7(8)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(ethylsulfonylmethyl)-4-methylpyrrolidine?
3-(ethylsulfonylmethyl)-4-methylpyrrolidine has a molecular weight of 191.30 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-4-methylpyrrolidine is sourced from PubChem (CID 137387250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).