1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene

C8H4F3NOS2 — CID 126715966

IUPAC1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene
SMILESO=S(c1ccc(N=C=S)cc1)C(F)(F)F
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)15(13)7-3-1-6(2-4-7)12-5-14/h1-4H
InChIKeyRIEVQWBHKJNULY-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.05
Rot. Bonds2

About 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene

1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene (PubChem CID 126715966) has the molecular formula C8H4F3NOS2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene
PubChem CID126715966
Molecular FormulaC8H4F3NOS2
Molecular Weight251.25 g/mol
Exact Mass250.97
IUPAC Name1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene
SMILESO=S(c1ccc(N=C=S)cc1)C(F)(F)F
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)15(13)7-3-1-6(2-4-7)12-5-14/h1-4H
InChIKeyRIEVQWBHKJNULY-UHFFFAOYSA-N
XLogP3.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.05
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-4-(trifluoromethylsulfinyl)benzene?
The IUPAC name of 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene (CID 126715966) is 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene?
The canonical SMILES for 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene is O=S(c1ccc(N=C=S)cc1)C(F)(F)F.
What is the InChIKey of 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene?
The InChIKey is RIEVQWBHKJNULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS2/c9-8(10,11)15(13)7-3-1-6(2-4-7)12-5-14/h1-4H.
What are the key properties of 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene?
1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene has a molecular weight of 251.25 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(trifluoromethylsulfinyl)benzene is sourced from PubChem (CID 126715966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).