ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

C15H15F3O2S — CID 126961937

IUPACethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C15H15F3O2S/c1-4-10-14(13(19)20-5-2,21-15(16,17)18)12-8-6-11(3)7-9-12/h6-10H,1,5H2,2-3H3
InChIKeyUUBZFNLBTHXIAS-UHFFFAOYSA-N
MW316.34 g/mol
LogP4.35
Rot. Bonds5

About ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (PubChem CID 126961937) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
PubChem CID126961937
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Nameethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C15H15F3O2S/c1-4-10-14(13(19)20-5-2,21-15(16,17)18)12-8-6-11(3)7-9-12/h6-10H,1,5H2,2-3H3
InChIKeyUUBZFNLBTHXIAS-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Fluenetil
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Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Ethyl p-tolylacetate
CID 84175
Propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9837805
Butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9899945
Thiospasmin
CID 71525
Methyl p-tolylacetate
CID 90265
Benzeneacetic acid, 4-fluoro-, ethyl ester
CID 3013910
Ethyl 2-(2-fluorophenyl)acetate
CID 7578179
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (CID 126961937) is ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is C=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The InChIKey is UUBZFNLBTHXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c1-4-10-14(13(19)20-5-2,21-15(16,17)18)12-8-6-11(3)7-9-12/h6-10H,1,5H2,2-3H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate has a molecular weight of 316.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is sourced from PubChem (CID 126961937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).