2-(trifluoromethylsulfanyl)benzonitrile

C8H4F3NS — CID 2777863

IUPAC2-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C8H4F3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyBPTLNXHUCSAMJI-UHFFFAOYSA-N
MW203.19 g/mol
LogP3.17
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)benzonitrile

2-(trifluoromethylsulfanyl)benzonitrile (PubChem CID 2777863) has the molecular formula C8H4F3NS and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)benzonitrile
PubChem CID2777863
Molecular FormulaC8H4F3NS
Molecular Weight203.19 g/mol
Exact Mass203.00
IUPAC Name2-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C8H4F3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKeyBPTLNXHUCSAMJI-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 2-(trifluoromethylsulfanyl)benzonitrile?
The IUPAC name of 2-(trifluoromethylsulfanyl)benzonitrile (CID 2777863) is 2-(trifluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 2-(trifluoromethylsulfanyl)benzonitrile is N#Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)benzonitrile?
The InChIKey is BPTLNXHUCSAMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H.
What are the key properties of 2-(trifluoromethylsulfanyl)benzonitrile?
2-(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 2-(trifluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 2777863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).