4-thiomorpholin-4-ylbutanenitrile

C8H14N2S — CID 28787341

IUPAC4-thiomorpholin-4-ylbutanenitrile
SMILESN#CCCCN1CCSCC1
InChIInChI=1S/C8H14N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2,4-8H2
InChIKeyWUNAYMOAYHZSJC-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.34
Rot. Bonds3

About 4-thiomorpholin-4-ylbutanenitrile

4-thiomorpholin-4-ylbutanenitrile (PubChem CID 28787341) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-thiomorpholin-4-ylbutanenitrile.

Molecular Properties

Compound Name4-thiomorpholin-4-ylbutanenitrile
PubChem CID28787341
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-thiomorpholin-4-ylbutanenitrile
SMILESN#CCCCN1CCSCC1
InChIInChI=1S/C8H14N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2,4-8H2
InChIKeyWUNAYMOAYHZSJC-UHFFFAOYSA-N
XLogP1.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-thiomorpholin-4-ylbutanenitrile?
The IUPAC name of 4-thiomorpholin-4-ylbutanenitrile (CID 28787341) is 4-thiomorpholin-4-ylbutanenitrile.
What is the SMILES notation for 4-thiomorpholin-4-ylbutanenitrile?
The canonical SMILES for 4-thiomorpholin-4-ylbutanenitrile is N#CCCCN1CCSCC1.
What is the InChIKey of 4-thiomorpholin-4-ylbutanenitrile?
The InChIKey is WUNAYMOAYHZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c9-3-1-2-4-10-5-7-11-8-6-10/h1-2,4-8H2.
What are the key properties of 4-thiomorpholin-4-ylbutanenitrile?
4-thiomorpholin-4-ylbutanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-ylbutanenitrile is sourced from PubChem (CID 28787341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).