[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate

C12H21N2OS+ — CID 21490113

IUPAC[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate
SMILESCCC(SC#N)C(=O)[N+]1(C)CCCCC1C
InChIInChI=1S/C12H21N2OS/c1-4-11(16-9-13)12(15)14(3)8-6-5-7-10(14)2/h10-11H,4-8H2,1-3H3/q+1
InChIKeyGYVTZIQGXYMYGW-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.52
Rot. Bonds3

About [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate

[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate (PubChem CID 21490113) has the molecular formula C12H21N2OS+ and a molecular weight of 241.38 g/mol. Its IUPAC name is [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate
PubChem CID21490113
Molecular FormulaC12H21N2OS+
Molecular Weight241.38 g/mol
Exact Mass241.14
IUPAC Name[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate
SMILESCCC(SC#N)C(=O)[N+]1(C)CCCCC1C
InChIInChI=1S/C12H21N2OS/c1-4-11(16-9-13)12(15)14(3)8-6-5-7-10(14)2/h10-11H,4-8H2,1-3H3/q+1
InChIKeyGYVTZIQGXYMYGW-UHFFFAOYSA-N
XLogP2.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate?
The IUPAC name of [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate (CID 21490113) is [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate.
What is the SMILES notation for [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate?
The canonical SMILES for [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate is CCC(SC#N)C(=O)[N+]1(C)CCCCC1C.
What is the InChIKey of [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate?
The InChIKey is GYVTZIQGXYMYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2OS/c1-4-11(16-9-13)12(15)14(3)8-6-5-7-10(14)2/h10-11H,4-8H2,1-3H3/q+1.
What are the key properties of [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate?
[1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate has a molecular weight of 241.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2-dimethylpiperidin-1-ium-1-yl)-1-oxobutan-2-yl] thiocyanate is sourced from PubChem (CID 21490113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).