[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate

C11H18N2OS — CID 21490110

IUPAC[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate
SMILESCCC(SC#N)C(=O)N1CCCCC1C
InChIInChI=1S/C11H18N2OS/c1-3-10(15-8-12)11(14)13-7-5-4-6-9(13)2/h9-10H,3-7H2,1-2H3
InChIKeyJHPXQVUKZPUPGD-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.38
Rot. Bonds3

About [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate

[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate (PubChem CID 21490110) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate
PubChem CID21490110
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate
SMILESCCC(SC#N)C(=O)N1CCCCC1C
InChIInChI=1S/C11H18N2OS/c1-3-10(15-8-12)11(14)13-7-5-4-6-9(13)2/h9-10H,3-7H2,1-2H3
InChIKeyJHPXQVUKZPUPGD-UHFFFAOYSA-N
XLogP2.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.38
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-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate?
The IUPAC name of [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate (CID 21490110) is [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate.
What is the SMILES notation for [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate?
The canonical SMILES for [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate is CCC(SC#N)C(=O)N1CCCCC1C.
What is the InChIKey of [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate?
The InChIKey is JHPXQVUKZPUPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-10(15-8-12)11(14)13-7-5-4-6-9(13)2/h9-10H,3-7H2,1-2H3.
What are the key properties of [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate?
[1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate has a molecular weight of 226.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl] thiocyanate is sourced from PubChem (CID 21490110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).