2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile

C5H6N2OS — CID 22396539

IUPAC2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile
SMILESN#CCN1CCSC1=O
InChIInChI=1S/C5H6N2OS/c6-1-2-7-3-4-9-5(7)8/h2-4H2
InChIKeyJEURHXQTNMADJA-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.68
Rot. Bonds1

About 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile

2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile (PubChem CID 22396539) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile
PubChem CID22396539
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile
SMILESN#CCN1CCSC1=O
InChIInChI=1S/C5H6N2OS/c6-1-2-7-3-4-9-5(7)8/h2-4H2
InChIKeyJEURHXQTNMADJA-UHFFFAOYSA-N
XLogP0.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile?
The IUPAC name of 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile (CID 22396539) is 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile?
The canonical SMILES for 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile is N#CCN1CCSC1=O.
What is the InChIKey of 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile?
The InChIKey is JEURHXQTNMADJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c6-1-2-7-3-4-9-5(7)8/h2-4H2.
What are the key properties of 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile?
2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile has a molecular weight of 142.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-thiazolidin-3-yl)acetonitrile is sourced from PubChem (CID 22396539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).