[4-(trifluoromethylsulfanyl)phenyl] cyanate

C8H4F3NOS — CID 176737925

IUPAC[4-(trifluoromethylsulfanyl)phenyl] cyanate
SMILESN#COc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)13-5-12/h1-4H
InChIKeyOMMWKDZGQCFYDZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP3.16
Rot. Bonds2

About [4-(trifluoromethylsulfanyl)phenyl] cyanate

[4-(trifluoromethylsulfanyl)phenyl] cyanate (PubChem CID 176737925) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is [4-(trifluoromethylsulfanyl)phenyl] cyanate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfanyl)phenyl] cyanate
PubChem CID176737925
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name[4-(trifluoromethylsulfanyl)phenyl] cyanate
SMILESN#COc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)13-5-12/h1-4H
InChIKeyOMMWKDZGQCFYDZ-UHFFFAOYSA-N
XLogP3.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 53.16
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 [4-(trifluoromethylsulfanyl)phenyl] cyanate?
The IUPAC name of [4-(trifluoromethylsulfanyl)phenyl] cyanate (CID 176737925) is [4-(trifluoromethylsulfanyl)phenyl] cyanate.
What is the SMILES notation for [4-(trifluoromethylsulfanyl)phenyl] cyanate?
The canonical SMILES for [4-(trifluoromethylsulfanyl)phenyl] cyanate is N#COc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfanyl)phenyl] cyanate?
The InChIKey is OMMWKDZGQCFYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)13-5-12/h1-4H.
What are the key properties of [4-(trifluoromethylsulfanyl)phenyl] cyanate?
[4-(trifluoromethylsulfanyl)phenyl] cyanate has a molecular weight of 219.19 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfanyl)phenyl] cyanate is sourced from PubChem (CID 176737925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).