4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile

C12H14N2O3S — CID 43620031

IUPAC4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H14N2O3S/c13-10-11-2-4-12(5-3-11)17-8-7-14-6-1-9-18(14,15)16/h2-5H,1,6-9H2
InChIKeyURYPSKCMXSOGLI-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.97
Rot. Bonds4

About 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile

4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile (PubChem CID 43620031) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile
PubChem CID43620031
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCCS2(=O)=O)cc1
InChIInChI=1S/C12H14N2O3S/c13-10-11-2-4-12(5-3-11)17-8-7-14-6-1-9-18(14,15)16/h2-5H,1,6-9H2
InChIKeyURYPSKCMXSOGLI-UHFFFAOYSA-N
XLogP0.97
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile (CID 43620031) is 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile?
The InChIKey is URYPSKCMXSOGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-10-11-2-4-12(5-3-11)17-8-7-14-6-1-9-18(14,15)16/h2-5H,1,6-9H2.
What are the key properties of 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile?
4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile has a molecular weight of 266.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 43620031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).