3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile

C12H12N2OS — CID 168709546

IUPAC3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C12H12N2OS/c13-6-9-2-1-3-10(4-9)7-14-8-11(16)5-12(14)15/h1-4,11,16H,5,7-8H2
InChIKeyVHMUCGAAYQRCRV-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.59
Rot. Bonds2

About 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile

3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 168709546) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID168709546
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C12H12N2OS/c13-6-9-2-1-3-10(4-9)7-14-8-11(16)5-12(14)15/h1-4,11,16H,5,7-8H2
InChIKeyVHMUCGAAYQRCRV-UHFFFAOYSA-N
XLogP1.59
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.59
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

1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534
3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
CID 84679120
1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708071
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
N-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-cyanobenzamide
CID 95334504
N-[1-[(3-cyanophenyl)methyl]-5-oxopyrrolidin-3-yl]dibenzofuran-2-sulfonamide
CID 54016208

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile (CID 168709546) is 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile is N#Cc1cccc(CN2CC(S)CC2=O)c1.
What is the InChIKey of 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is VHMUCGAAYQRCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c13-6-9-2-1-3-10(4-9)7-14-8-11(16)5-12(14)15/h1-4,11,16H,5,7-8H2.
What are the key properties of 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile?
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 232.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 168709546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).