2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate

C15H18N2OS2 — CID 766252

IUPAC2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCCC1
InChIInChI=1S/C15H18N2OS2/c18-14-13-6-2-1-5-12(13)11-17(14)9-10-20-15(19)16-7-3-4-8-16/h1-2,5-6H,3-4,7-11H2
InChIKeyKAKSUVQQZNNAFK-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.76
Rot. Bonds3

About 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate

2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate (PubChem CID 766252) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate
PubChem CID766252
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate
SMILESO=C1c2ccccc2CN1CCSC(=S)N1CCCC1
InChIInChI=1S/C15H18N2OS2/c18-14-13-6-2-1-5-12(13)11-17(14)9-10-20-15(19)16-7-3-4-8-16/h1-2,5-6H,3-4,7-11H2
InChIKeyKAKSUVQQZNNAFK-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate (CID 766252) is 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate is O=C1c2ccccc2CN1CCSC(=S)N1CCCC1.
What is the InChIKey of 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate?
The InChIKey is KAKSUVQQZNNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c18-14-13-6-2-1-5-12(13)11-17(14)9-10-20-15(19)16-7-3-4-8-16/h1-2,5-6H,3-4,7-11H2.
What are the key properties of 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate?
2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate has a molecular weight of 306.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1H-isoindol-2-yl)ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 766252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).