4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile

C8H3F5N2S2 — CID 141385342

IUPAC4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile
SMILESN#Cc1ccc(N=C=S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C8H3F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3H
InChIKeyHIDONYWOBJMGIW-UHFFFAOYSA-N
MW286.25 g/mol
LogP4.95
Rot. Bonds2

About 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile

4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile (PubChem CID 141385342) has the molecular formula C8H3F5N2S2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile.

Molecular Properties

Compound Name4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile
PubChem CID141385342
Molecular FormulaC8H3F5N2S2
Molecular Weight286.25 g/mol
Exact Mass285.97
IUPAC Name4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile
SMILESN#Cc1ccc(N=C=S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C8H3F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3H
InChIKeyHIDONYWOBJMGIW-UHFFFAOYSA-N
XLogP4.95
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 54.95
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 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The IUPAC name of 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile (CID 141385342) is 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile.
What is the SMILES notation for 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The canonical SMILES for 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile is N#Cc1ccc(N=C=S)cc1S(F)(F)(F)(F)F.
What is the InChIKey of 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
The InChIKey is HIDONYWOBJMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3H.
What are the key properties of 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile?
4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile has a molecular weight of 286.25 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile is sourced from PubChem (CID 141385342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).