2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile

C8H14N2O2S — CID 59877318

IUPAC2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile
SMILESCC1CCC(CC#N)N1S(C)(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-7-3-4-8(5-6-9)10(7)13(2,11)12/h7-8H,3-5H2,1-2H3
InChIKeyLYEXGPVTTRAGJQ-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.71
Rot. Bonds2

About 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile

2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile (PubChem CID 59877318) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile
PubChem CID59877318
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile
SMILESCC1CCC(CC#N)N1S(C)(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-7-3-4-8(5-6-9)10(7)13(2,11)12/h7-8H,3-5H2,1-2H3
InChIKeyLYEXGPVTTRAGJQ-UHFFFAOYSA-N
XLogP0.71
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile (CID 59877318) is 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile is CC1CCC(CC#N)N1S(C)(=O)=O.
What is the InChIKey of 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile?
The InChIKey is LYEXGPVTTRAGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-7-3-4-8(5-6-9)10(7)13(2,11)12/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile?
2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile has a molecular weight of 202.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-methylsulfonylpyrrolidin-2-yl)acetonitrile is sourced from PubChem (CID 59877318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).