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

C14H14F3IO2S — CID 126961901

IUPACethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1I
InChIInChI=1S/C14H14F3IO2S/c1-3-9-13(12(19)20-4-2,21-14(15,16)17)10-7-5-6-8-11(10)18/h3,5-8H,1,4,9H2,2H3
InChIKeyATBLMRKOVAJMJK-UHFFFAOYSA-N
MW430.23 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961901) has the molecular formula C14H14F3IO2S and a molecular weight of 430.23 g/mol. Its IUPAC name is ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961901
Molecular FormulaC14H14F3IO2S
Molecular Weight430.23 g/mol
Exact Mass429.97
IUPAC Nameethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1I
InChIInChI=1S/C14H14F3IO2S/c1-3-9-13(12(19)20-4-2,21-14(15,16)17)10-7-5-6-8-11(10)18/h3,5-8H,1,4,9H2,2H3
InChIKeyATBLMRKOVAJMJK-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Thiospasmin
CID 71525
Benzeneacetic acid, 4-fluoro-, ethyl ester
CID 3013910
Ethyl 2-(2-fluorophenyl)acetate
CID 7578179
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Methyl 2-(4-(trifluoromethyl)phenyl)acetate
CID 12717573
Ethyl alpha-Iodophenylacetate
CID 13346227
Methyl 2-(3-iodophenyl)acetate
CID 21939462
Ethyl (3-(trifluoromethyl)phenyl)acetate
CID 2778597
Ethyl 2-(2-iodophenyl)acetate
CID 14639536
(R)-Fluorophenylacetic acid ethyl ester
CID 24821994
Ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961901) is ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccccc1I.
What is the InChIKey of ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is ATBLMRKOVAJMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3IO2S/c1-3-9-13(12(19)20-4-2,21-14(15,16)17)10-7-5-6-8-11(10)18/h3,5-8H,1,4,9H2,2H3.
What are the key properties of ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 430.23 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-iodophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).