1-ethylsulfonylpyrrolidine-3-carbonitrile

C7H12N2O2S — CID 123464046

IUPAC1-ethylsulfonylpyrrolidine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(C#N)C1
InChIInChI=1S/C7H12N2O2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-4,6H2,1H3
InChIKeyBUIVWEAESGDPPT-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.18
Rot. Bonds2

About 1-ethylsulfonylpyrrolidine-3-carbonitrile

1-ethylsulfonylpyrrolidine-3-carbonitrile (PubChem CID 123464046) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-ethylsulfonylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-ethylsulfonylpyrrolidine-3-carbonitrile
PubChem CID123464046
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-ethylsulfonylpyrrolidine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(C#N)C1
InChIInChI=1S/C7H12N2O2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-4,6H2,1H3
InChIKeyBUIVWEAESGDPPT-UHFFFAOYSA-N
XLogP0.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2-(Pyrrolidin-1-ylsulfonyl)acetonitrile
CID 39733770
2-(3-Fluoro-3-methylpyrrolidin-1-yl)sulfonylacetonitrile
CID 130683374
3-Fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile
CID 130736765
2-[(3-Fluoropyrrolidin-1-yl)sulfonyl]butanenitrile
CID 164653534
2-[(3-Fluoropyrrolidin-1-yl)sulfonyl]propanenitrile
CID 164657977
1-Ethylsulfonyl-3-methylpyrrolidine
CID 62735012
(1-Methylpyrrolidin-3-yl)methanesulfonamide
CID 137500407
(3R)-1-ethylsulfonyl-3-methylpyrrolidine
CID 156315497
3-Methyl-1-methylsulfonylpyrrolidine-3-carbonitrile
CID 167151116
(3S)-1-methylsulfonylpyrrolidine-3-carbonitrile
CID 167180287
2,4,5-Trimethyl-1,2-thiazolidine 1,1-dioxide
CID 169900402
4-Pyrrolidin-1-ylsulfonylbutanenitrile
CID 28704783

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-ethylsulfonylpyrrolidine-3-carbonitrile (CID 123464046) is 1-ethylsulfonylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-ethylsulfonylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-ethylsulfonylpyrrolidine-3-carbonitrile is CCS(=O)(=O)N1CCC(C#N)C1.
What is the InChIKey of 1-ethylsulfonylpyrrolidine-3-carbonitrile?
The InChIKey is BUIVWEAESGDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-12(10,11)9-4-3-7(5-8)6-9/h7H,2-4,6H2,1H3.
What are the key properties of 1-ethylsulfonylpyrrolidine-3-carbonitrile?
1-ethylsulfonylpyrrolidine-3-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 123464046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).