(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C16H11F3N2S — CID 24662539

IUPAC(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H11F3N2S/c1-22-14-5-2-11(3-6-14)8-12(9-20)15-7-4-13(10-21-15)16(17,18)19/h2-8,10H,1H3/b12-8+
InChIKeyASUHNJUEMJCRMA-XYOKQWHBSA-N
MW320.34 g/mol
LogP4.89
Rot. Bonds3

About (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 24662539) has the molecular formula C16H11F3N2S and a molecular weight of 320.34 g/mol. Its IUPAC name is (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID24662539
Molecular FormulaC16H11F3N2S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H11F3N2S/c1-22-14-5-2-11(3-6-14)8-12(9-20)15-7-4-13(10-21-15)16(17,18)19/h2-8,10H,1H3/b12-8+
InChIKeyASUHNJUEMJCRMA-XYOKQWHBSA-N
XLogP4.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 24662539) is (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is CSc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is ASUHNJUEMJCRMA-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11F3N2S/c1-22-14-5-2-11(3-6-14)8-12(9-20)15-7-4-13(10-21-15)16(17,18)19/h2-8,10H,1H3/b12-8+.
What are the key properties of (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 320.34 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 24662539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).