4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C12H9F3N2OS — CID 168709881

IUPAC4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(S)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(19)4-11(17)18/h1-3,9,19H,4,6H2
InChIKeyKLNYQINMFUQHSH-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.61
Rot. Bonds1

About 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 168709881) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID168709881
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(S)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(19)4-11(17)18/h1-3,9,19H,4,6H2
InChIKeyKLNYQINMFUQHSH-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175472038
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-sulfanyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168710403
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168710005
4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65484359
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 168709881) is 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC(S)CC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KLNYQINMFUQHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(19)4-11(17)18/h1-3,9,19H,4,6H2.
What are the key properties of 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 286.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168709881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).