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

C16H17F3O2S — CID 126961911

IUPACmethyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccccc1C)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-8-6-5-7-12(13)2/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyUCIZRNOQGIWXGR-PKNBQFBNSA-N
MW330.37 g/mol
LogP4.75
Rot. Bonds6

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

methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961911) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961911
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Namemethyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccccc1C)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-8-6-5-7-12(13)2/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyUCIZRNOQGIWXGR-PKNBQFBNSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961911) is methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(/C=C/c1ccccc1C)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is UCIZRNOQGIWXGR-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-8-6-5-7-12(13)2/h4-9,11H,1,10H2,2-3H3/b11-9+.
What are the key properties of methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
methyl 2-[(E)-2-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 330.37 g/mol, XLogP of 4.75, 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-(2-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).