1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene

C8H4F3NS2 — CID 86630770

IUPAC1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1N=C=S
InChIInChI=1S/C8H4F3NS2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
InChIKeyZSGFKKCKQFIUAD-UHFFFAOYSA-N
MW235.26 g/mol
LogP4.03
Rot. Bonds2

About 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene

1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene (PubChem CID 86630770) has the molecular formula C8H4F3NS2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene
PubChem CID86630770
Molecular FormulaC8H4F3NS2
Molecular Weight235.26 g/mol
Exact Mass234.97
IUPAC Name1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1N=C=S
InChIInChI=1S/C8H4F3NS2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H
InChIKeyZSGFKKCKQFIUAD-UHFFFAOYSA-N
XLogP4.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene (CID 86630770) is 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is ZSGFKKCKQFIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS2/c9-8(10,11)14-7-4-2-1-3-6(7)12-5-13/h1-4H.
What are the key properties of 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene?
1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 235.26 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 86630770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).