3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile

C18H16F3NS2 — CID 91356434

IUPAC3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile
SMILESCSc1cc(C)c(-c2c(C)cc(C#N)cc2SC)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NS2/c1-10-5-12(9-22)7-15(24-4)17(10)16-11(2)6-13(23-3)8-14(16)18(19,20)21/h5-8H,1-4H3
InChIKeyDLYHFJSPXBSPIB-UHFFFAOYSA-N
MW367.46 g/mol
LogP6.30
Rot. Bonds3

About 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile

3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile (PubChem CID 91356434) has the molecular formula C18H16F3NS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile
PubChem CID91356434
Molecular FormulaC18H16F3NS2
Molecular Weight367.46 g/mol
Exact Mass367.07
IUPAC Name3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile
SMILESCSc1cc(C)c(-c2c(C)cc(C#N)cc2SC)c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NS2/c1-10-5-12(9-22)7-15(24-4)17(10)16-11(2)6-13(23-3)8-14(16)18(19,20)21/h5-8H,1-4H3
InChIKeyDLYHFJSPXBSPIB-UHFFFAOYSA-N
XLogP6.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
4-(2,6-Dimethylphenylthio)-3-(trifluoromethyl)benzonitrile
CID 44565204
Fluoromethyl-phenyl-(2,3,4,5-tetramethylphenyl)sulfonium;tetrafluoroborate
CID 24796342
5-(4-Fluorophenyl)-2-methylsulfanylbenzonitrile
CID 44392649
CID 24796343
CID 24796343
Fluoromethyl-(4-methylphenyl)-(2,3,4,5-tetramethylphenyl)sulfanium
CID 87429191
Difluoromethyl-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
CID 16658699
[Bromo(difluoro)methyl]-phenyl-(2,3,4,5-tetramethylphenyl)sulfanium
CID 102414273
3-Ethylsulfanyl-5-(4-fluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 134976461
5-(4-Fluorophenyl)-3-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
CID 134976611
4,5-Bis(benzylsulfanyl)-3,6-diethylbenzene-1,2-dicarbonitrile
CID 11350859

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile?
The IUPAC name of 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile (CID 91356434) is 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile?
The canonical SMILES for 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile is CSc1cc(C)c(-c2c(C)cc(C#N)cc2SC)c(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile?
The InChIKey is DLYHFJSPXBSPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NS2/c1-10-5-12(9-22)7-15(24-4)17(10)16-11(2)6-13(23-3)8-14(16)18(19,20)21/h5-8H,1-4H3.
What are the key properties of 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile?
3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile has a molecular weight of 367.46 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-methyl-4-methylsulfanyl-6-(trifluoromethyl)phenyl]-5-methylsulfanylbenzonitrile is sourced from PubChem (CID 91356434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).