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

C14H16N2OS — CID 168669889

IUPAC3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESCCc1cc(C#N)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C14H16N2OS/c1-2-12-5-10(7-15)3-4-13(12)16-8-11(9-18)6-14(16)17/h3-5,11,18H,2,6,8-9H2,1H3
InChIKeyLXZWUSNMMUNCOL-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.40
Rot. Bonds3

About 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile

3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 168669889) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID168669889
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESCCc1cc(C#N)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C14H16N2OS/c1-2-12-5-10(7-15)3-4-13(12)16-8-11(9-18)6-14(16)17/h3-5,11,18H,2,6,8-9H2,1H3
InChIKeyLXZWUSNMMUNCOL-UHFFFAOYSA-N
XLogP2.40
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-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

4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
2-(4-amino-2-oxopyrrolidin-1-yl)-5-cyanobenzoic acid
CID 168700713
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680980

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile (CID 168669889) is 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is CCc1cc(C#N)ccc1N1CC(CS)CC1=O.
What is the InChIKey of 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is LXZWUSNMMUNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-12-5-10(7-15)3-4-13(12)16-8-11(9-18)6-14(16)17/h3-5,11,18H,2,6,8-9H2,1H3.
What are the key properties of 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile?
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 260.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 168669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).