2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile

C8H13FN2O2S — CID 164653534

IUPAC2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C8H13FN2O2S/c1-2-8(5-10)14(12,13)11-4-3-7(9)6-11/h7-8H,2-4,6H2,1H3
InChIKeyJTSHCRNLSONBNR-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.66
Rot. Bonds3

About 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile

2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile (PubChem CID 164653534) has the molecular formula C8H13FN2O2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile
PubChem CID164653534
Molecular FormulaC8H13FN2O2S
Molecular Weight220.27 g/mol
Exact Mass220.07
IUPAC Name2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C8H13FN2O2S/c1-2-8(5-10)14(12,13)11-4-3-7(9)6-11/h7-8H,2-4,6H2,1H3
InChIKeyJTSHCRNLSONBNR-UHFFFAOYSA-N
XLogP0.66
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Pyrrolidin-1-ylsulfonyl)acetonitrile
CID 39733770
(3R)-3-fluoro-1-propan-2-ylsulfonylpyrrolidine
CID 124082859
3-Fluoro-1-propan-2-ylsulfonylpyrrolidine
CID 131966897
(3S)-3-fluoro-1-propan-2-ylsulfonylpyrrolidine
CID 134590493
1-Ethylsulfonyl-3-fluoropyrrolidine
CID 145194176
(3S)-1-ethylsulfonyl-3-fluoropyrrolidine
CID 145194184
1-cyano-N-propyl-N-(2,2,2-trifluoroethyl)propane-1-sulfonamide
CID 65569577
1-(4,4,4-Trifluorobutylsulfonyl)pyrrolidine-2-carbonitrile
CID 83060111
2-(3,3-Difluoropyrrolidin-1-yl)sulfonylpropanenitrile
CID 130664273
2-(3-Fluoro-3-methylpyrrolidin-1-yl)sulfonylacetonitrile
CID 130683374
2-(3-Fluorobutyl)-1,2-thiazolidine 1,1-dioxide
CID 130708283
3-Fluoro-1-methylsulfonylpyrrolidine-3-carbonitrile
CID 130736765

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile (CID 164653534) is 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)N1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile?
The InChIKey is JTSHCRNLSONBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O2S/c1-2-8(5-10)14(12,13)11-4-3-7(9)6-11/h7-8H,2-4,6H2,1H3.
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile?
2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile has a molecular weight of 220.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)sulfonylbutanenitrile is sourced from PubChem (CID 164653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).