4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile

C16H12F3NOS — CID 11652714

IUPAC4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NOS/c1-2-22-15-6-4-3-5-14(15)21-12-8-7-11(10-20)13(9-12)16(17,18)19/h3-9H,2H2,1H3
InChIKeyBEAKSVZSFNBSKW-UHFFFAOYSA-N
MW323.34 g/mol
LogP5.48
Rot. Bonds4

About 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile

4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 11652714) has the molecular formula C16H12F3NOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID11652714
Molecular FormulaC16H12F3NOS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile
SMILESCCSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NOS/c1-2-22-15-6-4-3-5-14(15)21-12-8-7-11(10-20)13(9-12)16(17,18)19/h3-9H,2H2,1H3
InChIKeyBEAKSVZSFNBSKW-UHFFFAOYSA-N
XLogP5.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile (CID 11652714) is 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile is CCSc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is BEAKSVZSFNBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS/c1-2-22-15-6-4-3-5-14(15)21-12-8-7-11(10-20)13(9-12)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile?
4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.34 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfanylphenoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11652714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).