4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C16H12F3NS — CID 91878548

IUPAC4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(Sc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NS/c1-2-11-3-6-13(7-4-11)21-14-8-5-12(10-20)15(9-14)16(17,18)19/h3-9H,2H2,1H3
InChIKeyWKYFQYSHJGOHEU-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.29
Rot. Bonds3

About 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 91878548) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID91878548
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(Sc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NS/c1-2-11-3-6-13(7-4-11)21-14-8-5-12(10-20)15(9-14)16(17,18)19/h3-9H,2H2,1H3
InChIKeyWKYFQYSHJGOHEU-UHFFFAOYSA-N
XLogP5.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
CID 91878542
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734
4-(3-chloro-2-methylpropyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66103565
4-(3-ethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320672
4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
CID 26723151

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 91878548) is 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is CCc1ccc(Sc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is WKYFQYSHJGOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c1-2-11-3-6-13(7-4-11)21-14-8-5-12(10-20)15(9-14)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 307.34 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91878548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).