3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile

C11H9ClN2OS — CID 168709631

IUPAC3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CC(S)CC1=O
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-7(5-13)11(9)14-6-8(16)4-10(14)15/h1-3,8,16H,4,6H2
InChIKeyJHVKPVZZIPFLDK-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.25
Rot. Bonds1

About 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile

3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile (PubChem CID 168709631) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
PubChem CID168709631
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CC(S)CC1=O
InChIInChI=1S/C11H9ClN2OS/c12-9-3-1-2-7(5-13)11(9)14-6-8(16)4-10(14)15/h1-3,8,16H,4,6H2
InChIKeyJHVKPVZZIPFLDK-UHFFFAOYSA-N
XLogP2.25
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697513
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673870
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676738
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
CID 168710296
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 168710285
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile (CID 168709631) is 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile is N#Cc1cccc(Cl)c1N1CC(S)CC1=O.
What is the InChIKey of 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile?
The InChIKey is JHVKPVZZIPFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c12-9-3-1-2-7(5-13)11(9)14-6-8(16)4-10(14)15/h1-3,8,16H,4,6H2.
What are the key properties of 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile?
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile has a molecular weight of 252.73 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168709631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).