2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine

C12H25NO2S — CID 58779017

IUPAC2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCC(CS(C)(=O)=O)N1C(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)12-7-6-11(8-16(5,14)15)13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyDUZQDGWFGGQTED-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.93
Rot. Bonds4

About 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine

2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine (PubChem CID 58779017) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine
PubChem CID58779017
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)C1CCC(CS(C)(=O)=O)N1C(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)12-7-6-11(8-16(5,14)15)13(12)10(3)4/h9-12H,6-8H2,1-5H3
InChIKeyDUZQDGWFGGQTED-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine?
The IUPAC name of 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine (CID 58779017) is 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine?
The canonical SMILES for 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine is CC(C)C1CCC(CS(C)(=O)=O)N1C(C)C.
What is the InChIKey of 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine?
The InChIKey is DUZQDGWFGGQTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(2)12-7-6-11(8-16(5,14)15)13(12)10(3)4/h9-12H,6-8H2,1-5H3.
What are the key properties of 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine?
2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine has a molecular weight of 247.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 58779017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).