ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate

C14H15F3O2S — CID 132546128

IUPACethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
SMILESC=CCC(Sc1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C14H15F3O2S/c1-3-5-12(13(18)19-4-2)20-11-8-6-10(7-9-11)14(15,16)17/h3,6-9,12H,1,4-5H2,2H3
InChIKeySCTOHXOHECNJJE-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate

ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate (PubChem CID 132546128) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
PubChem CID132546128
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
SMILESC=CCC(Sc1ccc(C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C14H15F3O2S/c1-3-5-12(13(18)19-4-2)20-11-8-6-10(7-9-11)14(15,16)17/h3,6-9,12H,1,4-5H2,2H3
InChIKeySCTOHXOHECNJJE-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

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1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
3-(4-Methylphenyl)sulfonyloxolan-2-one
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Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 2-(Benzylsulfanyl)acetate
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2-((4-Methylphenyl)sulfanyl)propanoic acid
CID 4961775
3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183
Ethyl 3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-ynoate
CID 124177921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate (CID 132546128) is ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate is C=CCC(Sc1ccc(C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate?
The InChIKey is SCTOHXOHECNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-3-5-12(13(18)19-4-2)20-11-8-6-10(7-9-11)14(15,16)17/h3,6-9,12H,1,4-5H2,2H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate?
ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate has a molecular weight of 304.33 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate is sourced from PubChem (CID 132546128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).