6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H10ClF3N2S — CID 5071343

IUPAC6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H10ClF3N2S/c1-2-7-23-15-12(9-21)13(16(18,19)20)8-14(22-15)10-3-5-11(17)6-4-10/h2-6,8H,1,7H2
InChIKeyVLWYSCZAYYUADT-UHFFFAOYSA-N
MW354.78 g/mol
LogP5.57
Rot. Bonds4

About 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 5071343) has the molecular formula C16H10ClF3N2S and a molecular weight of 354.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID5071343
Molecular FormulaC16H10ClF3N2S
Molecular Weight354.78 g/mol
Exact Mass354.02
IUPAC Name6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=CCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H10ClF3N2S/c1-2-7-23-15-12(9-21)13(16(18,19)20)8-14(22-15)10-3-5-11(17)6-4-10/h2-6,8H,1,7H2
InChIKeyVLWYSCZAYYUADT-UHFFFAOYSA-N
XLogP5.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.78
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 5071343) is 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is C=CCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VLWYSCZAYYUADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2S/c1-2-7-23-15-12(9-21)13(16(18,19)20)8-14(22-15)10-3-5-11(17)6-4-10/h2-6,8H,1,7H2.
What are the key properties of 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 354.78 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5071343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).