3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile

C6H9FN2O2S — CID 130736765

IUPAC3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC(F)(C#N)C1
InChIInChI=1S/C6H9FN2O2S/c1-12(10,11)9-3-2-6(7,4-8)5-9/h2-3,5H2,1H3
InChIKeyLNQHIDHFBYGRRP-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.12
Rot. Bonds1

About 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile

3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile (PubChem CID 130736765) has the molecular formula C6H9FN2O2S and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile
PubChem CID130736765
Molecular FormulaC6H9FN2O2S
Molecular Weight192.21 g/mol
Exact Mass192.04
IUPAC Name3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile
SMILESCS(=O)(=O)N1CCC(F)(C#N)C1
InChIInChI=1S/C6H9FN2O2S/c1-12(10,11)9-3-2-6(7,4-8)5-9/h2-3,5H2,1H3
InChIKeyLNQHIDHFBYGRRP-UHFFFAOYSA-N
XLogP-0.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile (CID 130736765) is 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile is CS(=O)(=O)N1CCC(F)(C#N)C1.
What is the InChIKey of 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile?
The InChIKey is LNQHIDHFBYGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2O2S/c1-12(10,11)9-3-2-6(7,4-8)5-9/h2-3,5H2,1H3.
What are the key properties of 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile?
3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile has a molecular weight of 192.21 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 130736765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).