(2-oxo-2-piperidin-1-ylethyl) thiocyanate

C8H12N2OS — CID 54134221

IUPAC(2-oxo-2-piperidin-1-ylethyl) thiocyanate
SMILESN#CSCC(=O)N1CCCCC1
InChIInChI=1S/C8H12N2OS/c9-7-12-6-8(11)10-4-2-1-3-5-10/h1-6H2
InChIKeyNWNKAEBGCZQKAM-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.21
Rot. Bonds2

About (2-oxo-2-piperidin-1-ylethyl) thiocyanate

(2-oxo-2-piperidin-1-ylethyl) thiocyanate (PubChem CID 54134221) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) thiocyanate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) thiocyanate
PubChem CID54134221
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) thiocyanate
SMILESN#CSCC(=O)N1CCCCC1
InChIInChI=1S/C8H12N2OS/c9-7-12-6-8(11)10-4-2-1-3-5-10/h1-6H2
InChIKeyNWNKAEBGCZQKAM-UHFFFAOYSA-N
XLogP1.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.21
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 (2-oxo-2-piperidin-1-ylethyl) thiocyanate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) thiocyanate (CID 54134221) is (2-oxo-2-piperidin-1-ylethyl) thiocyanate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) thiocyanate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) thiocyanate is N#CSCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) thiocyanate?
The InChIKey is NWNKAEBGCZQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c9-7-12-6-8(11)10-4-2-1-3-5-10/h1-6H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) thiocyanate?
(2-oxo-2-piperidin-1-ylethyl) thiocyanate has a molecular weight of 184.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) thiocyanate is sourced from PubChem (CID 54134221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).