(1-acetylpiperidin-4-yl) thiocyanate

C8H12N2OS — CID 143288798

IUPAC(1-acetylpiperidin-4-yl) thiocyanate
SMILESCC(=O)N1CCC(SC#N)CC1
InChIInChI=1S/C8H12N2OS/c1-7(11)10-4-2-8(3-5-10)12-6-9/h8H,2-5H2,1H3
InChIKeyUZOWWAMDSLBLMH-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.21
Rot. Bonds1

About (1-acetylpiperidin-4-yl) thiocyanate

(1-acetylpiperidin-4-yl) thiocyanate (PubChem CID 143288798) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) thiocyanate
PubChem CID143288798
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name(1-acetylpiperidin-4-yl) thiocyanate
SMILESCC(=O)N1CCC(SC#N)CC1
InChIInChI=1S/C8H12N2OS/c1-7(11)10-4-2-8(3-5-10)12-6-9/h8H,2-5H2,1H3
InChIKeyUZOWWAMDSLBLMH-UHFFFAOYSA-N
XLogP1.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 (1-acetylpiperidin-4-yl) thiocyanate?
The IUPAC name of (1-acetylpiperidin-4-yl) thiocyanate (CID 143288798) is (1-acetylpiperidin-4-yl) thiocyanate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) thiocyanate?
The canonical SMILES for (1-acetylpiperidin-4-yl) thiocyanate is CC(=O)N1CCC(SC#N)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) thiocyanate?
The InChIKey is UZOWWAMDSLBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-7(11)10-4-2-8(3-5-10)12-6-9/h8H,2-5H2,1H3.
What are the key properties of (1-acetylpiperidin-4-yl) thiocyanate?
(1-acetylpiperidin-4-yl) thiocyanate has a molecular weight of 184.26 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) thiocyanate is sourced from PubChem (CID 143288798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).