3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine

C12H25NO2S — CID 58778998

IUPAC3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1C(CS(C)(=O)=O)CCN1C(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)12-11(8-16(5,14)15)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyCWFUQGHDOITAQY-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.79
Rot. Bonds4

About 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine

3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine (PubChem CID 58778998) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine
PubChem CID58778998
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1C(CS(C)(=O)=O)CCN1C(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)12-11(8-16(5,14)15)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyCWFUQGHDOITAQY-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The IUPAC name of 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine (CID 58778998) is 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine is CC(C)C1C(CS(C)(=O)=O)CCN1C(C)C.
What is the InChIKey of 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
The InChIKey is CWFUQGHDOITAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(2)12-11(8-16(5,14)15)6-7-13(12)10(3)4/h9-12H,6-8H2,1-5H3.
What are the key properties of 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine?
3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine has a molecular weight of 247.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-1,2-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 58778998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).