4-(trifluoromethylsulfanyl)benzonitrile

C8H4F3NS — CID 2779343

IUPAC4-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKeyONQNILXHGUBPPM-UHFFFAOYSA-N
MW203.19 g/mol
LogP3.17
Rot. Bonds1

About 4-(trifluoromethylsulfanyl)benzonitrile

4-(trifluoromethylsulfanyl)benzonitrile (PubChem CID 2779343) has the molecular formula C8H4F3NS and a molecular weight of 203.19 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)benzonitrile
PubChem CID2779343
Molecular FormulaC8H4F3NS
Molecular Weight203.19 g/mol
Exact Mass203.00
IUPAC Name4-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKeyONQNILXHGUBPPM-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)benzonitrile?
The IUPAC name of 4-(trifluoromethylsulfanyl)benzonitrile (CID 2779343) is 4-(trifluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 4-(trifluoromethylsulfanyl)benzonitrile is N#Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfanyl)benzonitrile?
The InChIKey is ONQNILXHGUBPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H.
What are the key properties of 4-(trifluoromethylsulfanyl)benzonitrile?
4-(trifluoromethylsulfanyl)benzonitrile has a molecular weight of 203.19 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 2779343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).