ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate

C14H15F3O2S — CID 126961889

IUPACethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H15F3O2S/c1-3-10-13(12(18)19-4-2,20-14(15,16)17)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyISZOMGZZCSWEQL-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate

ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961889) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961889
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Nameethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H15F3O2S/c1-3-10-13(12(18)19-4-2,20-14(15,16)17)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyISZOMGZZCSWEQL-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.27
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

Ethyl phenylacetate
CID 7590
Hexyl phenylacetate
CID 221691
Butyl phenylacetate
CID 31210
Propyl phenylacetate
CID 221641
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Pentyl phenylacetate
CID 98492
Rhodinyl phenylacetate
CID 23623724
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Heptyl phenylacetate
CID 101315
Ethyl p-tolylacetate
CID 84175
Diethyl 2-fluoro-2-phenylmalonate
CID 4246642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961889) is ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is ISZOMGZZCSWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-3-10-13(12(18)19-4-2,20-14(15,16)17)11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3.
What are the key properties of ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 304.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).