methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate

C15H15F3O2S — CID 126961914

IUPACmethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H15F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h3-9,11H,1,10H2,2H3/b11-9+
InChIKeyMXYOIRUXDHPUFY-PKNBQFBNSA-N
MW316.34 g/mol
LogP4.44
Rot. Bonds6

About methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate

methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961914) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961914
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C15H15F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h3-9,11H,1,10H2,2H3/b11-9+
InChIKeyMXYOIRUXDHPUFY-PKNBQFBNSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.44
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 methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961914) is methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(/C=C/c1ccccc1)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is MXYOIRUXDHPUFY-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H15F3O2S/c1-3-10-14(13(19)20-2,21-15(16,17)18)11-9-12-7-5-4-6-8-12/h3-9,11H,1,10H2,2H3/b11-9+.
What are the key properties of methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
methyl 2-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 316.34 g/mol, XLogP of 4.44, 6 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)pent-4-enoate is sourced from PubChem (CID 126961914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).