1,1-dioxo-1,2-thiazolidine-2-carbonitrile

C4H6N2O2S — CID 117029846

IUPAC1,1-dioxo-1,2-thiazolidine-2-carbonitrile
SMILESN#CN1CCCS1(=O)=O
InChIInChI=1S/C4H6N2O2S/c5-4-6-2-1-3-9(6,7)8/h1-3H2
InChIKeyOAJJPCAOINDCJM-UHFFFAOYSA-N
MW146.17 g/mol
LogP-0.50
Rot. Bonds

About 1,1-dioxo-1,2-thiazolidine-2-carbonitrile

1,1-dioxo-1,2-thiazolidine-2-carbonitrile (PubChem CID 117029846) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 1,1-dioxo-1,2-thiazolidine-2-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-1,2-thiazolidine-2-carbonitrile
PubChem CID117029846
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name1,1-dioxo-1,2-thiazolidine-2-carbonitrile
SMILESN#CN1CCCS1(=O)=O
InChIInChI=1S/C4H6N2O2S/c5-4-6-2-1-3-9(6,7)8/h1-3H2
InChIKeyOAJJPCAOINDCJM-UHFFFAOYSA-N
XLogP-0.50
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-thiazolidine-2-carbonitrile?
The IUPAC name of 1,1-dioxo-1,2-thiazolidine-2-carbonitrile (CID 117029846) is 1,1-dioxo-1,2-thiazolidine-2-carbonitrile.
What is the SMILES notation for 1,1-dioxo-1,2-thiazolidine-2-carbonitrile?
The canonical SMILES for 1,1-dioxo-1,2-thiazolidine-2-carbonitrile is N#CN1CCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-1,2-thiazolidine-2-carbonitrile?
The InChIKey is OAJJPCAOINDCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c5-4-6-2-1-3-9(6,7)8/h1-3H2.
What are the key properties of 1,1-dioxo-1,2-thiazolidine-2-carbonitrile?
1,1-dioxo-1,2-thiazolidine-2-carbonitrile has a molecular weight of 146.17 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-thiazolidine-2-carbonitrile is sourced from PubChem (CID 117029846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).