4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C13H11F3N2OS — CID 168671479

IUPAC4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(CS)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)11-4-10(2-1-9(11)5-17)18-6-8(7-20)3-12(18)19/h1-2,4,8,20H,3,6-7H2
InChIKeyVSVLGNBTTIEBIM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.86
Rot. Bonds2

About 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168671479) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID168671479
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(CS)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)11-4-10(2-1-9(11)5-17)18-6-8(7-20)3-12(18)19/h1-2,4,8,20H,3,6-7H2
InChIKeyVSVLGNBTTIEBIM-UHFFFAOYSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.86
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-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175472038
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168662402
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
1-[4-(dimethylamino)-3-fluorophenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669946
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168671479) is 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC(CS)CC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VSVLGNBTTIEBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)11-4-10(2-1-9(11)5-17)18-6-8(7-20)3-12(18)19/h1-2,4,8,20H,3,6-7H2.
What are the key properties of 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 300.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168671479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).