2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

C17H14F3NS — CID 44565205

IUPAC2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F3NS/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3
InChIKeyZDVOQQIVWWNKSG-UHFFFAOYSA-N
MW321.37 g/mol
LogP5.65
Rot. Bonds2

About 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (PubChem CID 44565205) has the molecular formula C17H14F3NS and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
PubChem CID44565205
Molecular FormulaC17H14F3NS
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C17H14F3NS/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3
InChIKeyZDVOQQIVWWNKSG-UHFFFAOYSA-N
XLogP5.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (CID 44565205) is 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is Cc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The InChIKey is ZDVOQQIVWWNKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NS/c1-10-6-11(2)16(12(3)7-10)22-14-5-4-13(9-21)15(8-14)17(18,19)20/h4-8H,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile has a molecular weight of 321.37 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 44565205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).