4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile

C18H16F3NS — CID 173202854

IUPAC4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCSCCc1cc(C(F)(F)F)c(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H16F3NS/c1-12-9-16(14-5-3-13(11-22)4-6-14)17(18(19,20)21)10-15(12)7-8-23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGQTZRGKQWCCUQL-UHFFFAOYSA-N
MW335.39 g/mol
LogP5.46
Rot. Bonds4

About 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile

4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 173202854) has the molecular formula C18H16F3NS and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID173202854
Molecular FormulaC18H16F3NS
Molecular Weight335.39 g/mol
Exact Mass335.10
IUPAC Name4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCSCCc1cc(C(F)(F)F)c(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H16F3NS/c1-12-9-16(14-5-3-13(11-22)4-6-14)17(18(19,20)21)10-15(12)7-8-23-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyGQTZRGKQWCCUQL-UHFFFAOYSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
4-[4-(bromomethyl)-3-methylphenyl]benzonitrile
CID 143812955
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-difluorobenzonitrile
CID 142414266
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
4-[2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]ethyl]benzonitrile
CID 57044335
N-(2-methylsulfanylethyl)-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 169162550
3-fluoro-4-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 71192142

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile (CID 173202854) is 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile is CSCCc1cc(C(F)(F)F)c(-c2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GQTZRGKQWCCUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NS/c1-12-9-16(14-5-3-13(11-22)4-6-14)17(18(19,20)21)10-15(12)7-8-23-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile?
4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 335.39 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 173202854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).