methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

C15H13F3O2S — CID 126961893

IUPACmethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H13F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h4-11H,1H2,2H3/b11-9+
InChIKeyKABBUYJUCFGMDD-PKNBQFBNSA-N
MW314.33 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (PubChem CID 126961893) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
PubChem CID126961893
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Namemethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H13F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h4-11H,1H2,2H3/b11-9+
InChIKeyKABBUYJUCFGMDD-PKNBQFBNSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The IUPAC name of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (CID 126961893) is methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.
What is the SMILES notation for methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The canonical SMILES for methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is C=C=CC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The InChIKey is KABBUYJUCFGMDD-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h4-11H,1H2,2H3/b11-9+.
What are the key properties of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate has a molecular weight of 314.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is sourced from PubChem (CID 126961893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).