2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile

C8H14N2O2S — CID 79580018

IUPAC2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
SMILESCCC(C#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3
InChIKeyNMINNYSCDYNGIJ-UHFFFAOYSA-N
MW202.28 g/mol
LogP0.57
Rot. Bonds2

About 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile

2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile (PubChem CID 79580018) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
PubChem CID79580018
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
SMILESCCC(C#N)N1CC(C)CS1(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3
InChIKeyNMINNYSCDYNGIJ-UHFFFAOYSA-N
XLogP0.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile 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-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The IUPAC name of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile (CID 79580018) is 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile.
What is the SMILES notation for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The canonical SMILES for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile is CCC(C#N)N1CC(C)CS1(=O)=O.
What is the InChIKey of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
The InChIKey is NMINNYSCDYNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-8(4-9)10-5-7(2)6-13(10,11)12/h7-8H,3,5-6H2,1-2H3.
What are the key properties of 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile?
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile has a molecular weight of 202.28 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile is sourced from PubChem (CID 79580018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).