[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate

C12H11F3N2OS — CID 157041895

IUPAC[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate
SMILESCOC1CN(c2cc(SC#N)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11F3N2OS/c1-18-10-5-17(6-10)9-2-8(12(13,14)15)3-11(4-9)19-7-16/h2-4,10H,5-6H2,1H3
InChIKeyKEERCBOFILGZLX-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.11
Rot. Bonds3

About [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate

[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 157041895) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate
PubChem CID157041895
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate
SMILESCOC1CN(c2cc(SC#N)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11F3N2OS/c1-18-10-5-17(6-10)9-2-8(12(13,14)15)3-11(4-9)19-7-16/h2-4,10H,5-6H2,1H3
InChIKeyKEERCBOFILGZLX-UHFFFAOYSA-N
XLogP3.11
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate (CID 157041895) is [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate is COC1CN(c2cc(SC#N)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is KEERCBOFILGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-18-10-5-17(6-10)9-2-8(12(13,14)15)3-11(4-9)19-7-16/h2-4,10H,5-6H2,1H3.
What are the key properties of [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate?
[3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 288.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyazetidin-1-yl)-5-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 157041895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).