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

C16H17F3O2S — CID 126961915

IUPACmethyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccc(C)cc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyFEIONWMJOAFGMR-PKNBQFBNSA-N
MW330.37 g/mol
LogP4.75
Rot. Bonds6

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

methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961915) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961915
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Namemethyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(/C=C/c1ccc(C)cc1)(SC(F)(F)F)C(=O)OC
InChIInChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+
InChIKeyFEIONWMJOAFGMR-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'}

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Related Compounds

methyl (E)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 12024203
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
methyl (E)-2,2-difluoro-4-phenylbut-3-enoate
CID 13718550
methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104827
methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 102104830
Methyl (E)-2-styryl-2-((trifluoromethyl)thio) penta-3,4-dienoate
CID 126961893
Methyl (E)-2-(2-fluorostyryl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961894
Methyl (E)-2-(4-(trifluoromethyl)styryl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961898
Methyl (3E, 5E)-2-allyl-6-phenyl-2-((trifluoromethyl)thio)hexa-3,5-dienoate
CID 126961905
Methyl (E)-2-(2-methylstyryl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961911
Methyl (E)-2-(4-fluorostyryl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961912
Methyl (E)-2-styryl-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961915) is methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(/C=C/c1ccc(C)cc1)(SC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is FEIONWMJOAFGMR-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H17F3O2S/c1-4-10-15(14(20)21-3,22-16(17,18)19)11-9-13-7-5-12(2)6-8-13/h4-9,11H,1,10H2,2-3H3/b11-9+.
What are the key properties of methyl 2-[(E)-2-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate?
methyl 2-[(E)-2-(4-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-(4-methylphenyl)ethenyl]-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).