[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate

C8H4F3NOS — CID 154166902

IUPAC[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(14-4-12)1-2-7(6)13/h1-3,13H
InChIKeyOTTWAZQVQXYNDM-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.98
Rot. Bonds1

About [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate

[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 154166902) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate
PubChem CID154166902
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate
SMILESN#CSc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(14-4-12)1-2-7(6)13/h1-3,13H
InChIKeyOTTWAZQVQXYNDM-UHFFFAOYSA-N
XLogP2.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
[4-[(3-cyanoazetidin-1-yl)methyl]-3-(trifluoromethyl)phenyl] thiocyanate
CID 164559187
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-isocyano-2-(trifluoromethyl)phenol
CID 59260139
[4-(dihydroxymethyl)phenyl] thiocyanate
CID 88504045
2-(trifluoromethyl)phenol
CID 162212145
4-[(hydroxyamino)methyl]-2-(trifluoromethyl)phenol
CID 117295399
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
CID 91217878
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol
CID 126486236

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate (CID 154166902) is [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate is N#CSc1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is OTTWAZQVQXYNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(14-4-12)1-2-7(6)13/h1-3,13H.
What are the key properties of [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate?
[4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 219.19 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 154166902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).