4-isothiocyanato-3-(trifluoromethyl)phenol

C8H4F3NOS — CID 170457991

IUPAC4-isothiocyanato-3-(trifluoromethyl)phenol
SMILESOc1ccc(N=C=S)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(13)1-2-7(6)12-4-14/h1-3,13H
InChIKeyZJBHHNUPZSJZRU-UHFFFAOYSA-N
MW219.19 g/mol
LogP3.15
Rot. Bonds1

About 4-isothiocyanato-3-(trifluoromethyl)phenol

4-isothiocyanato-3-(trifluoromethyl)phenol (PubChem CID 170457991) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-isothiocyanato-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-isothiocyanato-3-(trifluoromethyl)phenol
PubChem CID170457991
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name4-isothiocyanato-3-(trifluoromethyl)phenol
SMILESOc1ccc(N=C=S)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(13)1-2-7(6)12-4-14/h1-3,13H
InChIKeyZJBHHNUPZSJZRU-UHFFFAOYSA-N
XLogP3.15
TPSA32.59 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 ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-3-(trifluoromethyl)phenol?
The IUPAC name of 4-isothiocyanato-3-(trifluoromethyl)phenol (CID 170457991) is 4-isothiocyanato-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-isothiocyanato-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-isothiocyanato-3-(trifluoromethyl)phenol is Oc1ccc(N=C=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-isothiocyanato-3-(trifluoromethyl)phenol?
The InChIKey is ZJBHHNUPZSJZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)6-3-5(13)1-2-7(6)12-4-14/h1-3,13H.
What are the key properties of 4-isothiocyanato-3-(trifluoromethyl)phenol?
4-isothiocyanato-3-(trifluoromethyl)phenol has a molecular weight of 219.19 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-3-(trifluoromethyl)phenol is sourced from PubChem (CID 170457991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).