4-thionitroso-2-(trifluoromethyl)benzonitrile

C8H3F3N2S — CID 87664673

IUPAC4-thionitroso-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N=S)cc1C(F)(F)F
InChIInChI=1S/C8H3F3N2S/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3H
InChIKeyHEDJUUAOQUQHSQ-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.94
Rot. Bonds1

About 4-thionitroso-2-(trifluoromethyl)benzonitrile

4-thionitroso-2-(trifluoromethyl)benzonitrile (PubChem CID 87664673) has the molecular formula C8H3F3N2S and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-thionitroso-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-thionitroso-2-(trifluoromethyl)benzonitrile
PubChem CID87664673
Molecular FormulaC8H3F3N2S
Molecular Weight216.19 g/mol
Exact Mass216.00
IUPAC Name4-thionitroso-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N=S)cc1C(F)(F)F
InChIInChI=1S/C8H3F3N2S/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3H
InChIKeyHEDJUUAOQUQHSQ-UHFFFAOYSA-N
XLogP2.94
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-thionitrosobenzonitrile
CID 90070835
4-[2-[4-cyano-3-(trifluoromethyl)phenyl]iminohydrazinyl]-2-(trifluoromethyl)benzonitrile
CID 90671236
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
CID 174547380
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106

Frequently Asked Questions

What is the IUPAC name of 4-thionitroso-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-thionitroso-2-(trifluoromethyl)benzonitrile (CID 87664673) is 4-thionitroso-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-thionitroso-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-thionitroso-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N=S)cc1C(F)(F)F.
What is the InChIKey of 4-thionitroso-2-(trifluoromethyl)benzonitrile?
The InChIKey is HEDJUUAOQUQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2S/c9-8(10,11)7-3-6(13-14)2-1-5(7)4-12/h1-3H.
What are the key properties of 4-thionitroso-2-(trifluoromethyl)benzonitrile?
4-thionitroso-2-(trifluoromethyl)benzonitrile has a molecular weight of 216.19 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thionitroso-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87664673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).