3-oxo-3-thiomorpholin-4-ylpropanenitrile

C7H10N2OS — CID 2799272

IUPAC3-oxo-3-thiomorpholin-4-ylpropanenitrile
SMILESN#CCC(=O)N1CCSCC1
InChIInChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
InChIKeyZRIDVVUGSOESLV-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.48
Rot. Bonds1

About 3-oxo-3-thiomorpholin-4-ylpropanenitrile

3-oxo-3-thiomorpholin-4-ylpropanenitrile (PubChem CID 2799272) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 3-oxo-3-thiomorpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-oxo-3-thiomorpholin-4-ylpropanenitrile
PubChem CID2799272
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name3-oxo-3-thiomorpholin-4-ylpropanenitrile
SMILESN#CCC(=O)N1CCSCC1
InChIInChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
InChIKeyZRIDVVUGSOESLV-UHFFFAOYSA-N
XLogP0.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-thiomorpholin-4-ylpropanenitrile?
The IUPAC name of 3-oxo-3-thiomorpholin-4-ylpropanenitrile (CID 2799272) is 3-oxo-3-thiomorpholin-4-ylpropanenitrile.
What is the SMILES notation for 3-oxo-3-thiomorpholin-4-ylpropanenitrile?
The canonical SMILES for 3-oxo-3-thiomorpholin-4-ylpropanenitrile is N#CCC(=O)N1CCSCC1.
What is the InChIKey of 3-oxo-3-thiomorpholin-4-ylpropanenitrile?
The InChIKey is ZRIDVVUGSOESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2.
What are the key properties of 3-oxo-3-thiomorpholin-4-ylpropanenitrile?
3-oxo-3-thiomorpholin-4-ylpropanenitrile has a molecular weight of 170.24 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-thiomorpholin-4-ylpropanenitrile is sourced from PubChem (CID 2799272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).