4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile

C15H10F3NS — CID 43320747

IUPAC4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H10F3NS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyLMYAFPUPPYSPPR-UHFFFAOYSA-N
MW293.31 g/mol
LogP4.87
Rot. Bonds3

About 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile

4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 43320747) has the molecular formula C15H10F3NS and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID43320747
Molecular FormulaC15H10F3NS
Molecular Weight293.31 g/mol
Exact Mass293.05
IUPAC Name4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H10F3NS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyLMYAFPUPPYSPPR-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile (CID 43320747) is 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(SCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is LMYAFPUPPYSPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile?
4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 293.31 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).