[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane

C13H21N3OS — CID 164558956

IUPAC[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane
SMILESCC.CC(C)(C)c1cc(SC#N)nn1C1COC1
InChIInChI=1S/C11H15N3OS.C2H6/c1-11(2,3)9-4-10(16-7-12)13-14(9)8-5-15-6-8;1-2/h4,8H,5-6H2,1-3H3;1-2H3
InChIKeyRGOFDBFCZRCFPA-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.35
Rot. Bonds2

About [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane

[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane (PubChem CID 164558956) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane.

Molecular Properties

Compound Name[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane
PubChem CID164558956
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane
SMILESCC.CC(C)(C)c1cc(SC#N)nn1C1COC1
InChIInChI=1S/C11H15N3OS.C2H6/c1-11(2,3)9-4-10(16-7-12)13-14(9)8-5-15-6-8;1-2/h4,8H,5-6H2,1-3H3;1-2H3
InChIKeyRGOFDBFCZRCFPA-UHFFFAOYSA-N
XLogP3.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane?
The IUPAC name of [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane (CID 164558956) is [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane.
What is the SMILES notation for [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane?
The canonical SMILES for [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane is CC.CC(C)(C)c1cc(SC#N)nn1C1COC1.
What is the InChIKey of [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane?
The InChIKey is RGOFDBFCZRCFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS.C2H6/c1-11(2,3)9-4-10(16-7-12)13-14(9)8-5-15-6-8;1-2/h4,8H,5-6H2,1-3H3;1-2H3.
What are the key properties of [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane?
[5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane has a molecular weight of 267.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-(oxetan-3-yl)pyrazol-3-yl] thiocyanate;ethane is sourced from PubChem (CID 164558956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).