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

C14H14BrF3O2S — CID 126961886

IUPACethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrF3O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3
InChIKeyUQMVFYGRTIHOLI-UHFFFAOYSA-N
MW383.23 g/mol
LogP5.04
Rot. Bonds6

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

ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961886) has the molecular formula C14H14BrF3O2S and a molecular weight of 383.23 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961886
Molecular FormulaC14H14BrF3O2S
Molecular Weight383.23 g/mol
Exact Mass381.98
IUPAC Nameethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrF3O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3
InChIKeyUQMVFYGRTIHOLI-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961886) is ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is UQMVFYGRTIHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 383.23 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).