3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile

C7H12N2O2S — CID 167151116

IUPAC3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H12N2O2S/c1-7(5-8)3-4-9(6-7)12(2,10)11/h3-4,6H2,1-2H3
InChIKeyKXVQODASHFVQDA-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.18
Rot. Bonds1

About 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile

3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile (PubChem CID 167151116) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile
PubChem CID167151116
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCC1(C#N)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H12N2O2S/c1-7(5-8)3-4-9(6-7)12(2,10)11/h3-4,6H2,1-2H3
InChIKeyKXVQODASHFVQDA-UHFFFAOYSA-N
XLogP0.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile (CID 167151116) is 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile is CC1(C#N)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile?
The InChIKey is KXVQODASHFVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-7(5-8)3-4-9(6-7)12(2,10)11/h3-4,6H2,1-2H3.
What are the key properties of 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile?
3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 167151116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).