3-thiomorpholin-4-ylpropanenitrile

C7H12N2S — CID 24728601

IUPAC3-thiomorpholin-4-ylpropanenitrile
SMILESN#CCCN1CCSCC1
InChIInChI=1S/C7H12N2S/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
InChIKeySTJMPDJDCCJJLT-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.95
Rot. Bonds2

About 3-thiomorpholin-4-ylpropanenitrile

3-thiomorpholin-4-ylpropanenitrile (PubChem CID 24728601) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-thiomorpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-thiomorpholin-4-ylpropanenitrile
PubChem CID24728601
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-thiomorpholin-4-ylpropanenitrile
SMILESN#CCCN1CCSCC1
InChIInChI=1S/C7H12N2S/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
InChIKeySTJMPDJDCCJJLT-UHFFFAOYSA-N
XLogP0.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-thiomorpholin-4-ylpropanenitrile?
The IUPAC name of 3-thiomorpholin-4-ylpropanenitrile (CID 24728601) is 3-thiomorpholin-4-ylpropanenitrile.
What is the SMILES notation for 3-thiomorpholin-4-ylpropanenitrile?
The canonical SMILES for 3-thiomorpholin-4-ylpropanenitrile is N#CCCN1CCSCC1.
What is the InChIKey of 3-thiomorpholin-4-ylpropanenitrile?
The InChIKey is STJMPDJDCCJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2.
What are the key properties of 3-thiomorpholin-4-ylpropanenitrile?
3-thiomorpholin-4-ylpropanenitrile has a molecular weight of 156.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiomorpholin-4-ylpropanenitrile is sourced from PubChem (CID 24728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).