ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate

C8H11F3O2S — CID 15259634

IUPACethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\SCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-3-13-7(12)5-6(14-4-2)8(9,10)11/h5H,3-4H2,1-2H3/b6-5-
InChIKeyRIJFUPLFRWEDPQ-WAYWQWQTSA-N
MW228.23 g/mol
LogP2.75
Rot. Bonds4

About ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate (PubChem CID 15259634) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
PubChem CID15259634
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Nameethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\SCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-3-13-7(12)5-6(14-4-2)8(9,10)11/h5H,3-4H2,1-2H3/b6-5-
InChIKeyRIJFUPLFRWEDPQ-WAYWQWQTSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-((1,1,2-Trifluoro-2-(perfluoropropoxy)ethyl)thio)ethyl acrylate
CID 132245749
Ethyl 5,6-dihydro-2-trifluoromethyl-1,4-oxathiin-3-carboxylate
CID 15836538
ethyl (E)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate
CID 134932156
ethyl (E)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate
CID 134933756
ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate
CID 134996661
ethyl (E)-4,4,4-trifluoro-3-(2-hydroxyethylsulfanyl)but-2-enoate
CID 162413216
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
bis[2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl] (Z)-but-2-enedioate
CID 139483644
Propane;2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]sulfanylethyl prop-2-enoate
CID 162738855
Ethyl 3-(butylsulfanyl)but-2-enoate
CID 71366003
4-ethylsulfanyl-2H-furan-5-one
CID 102597207
dimethyl (E)-2-(2,2,2-trifluoroethylsulfinyl)but-2-enedioate
CID 11807884

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate (CID 15259634) is ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\SCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is RIJFUPLFRWEDPQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-3-13-7(12)5-6(14-4-2)8(9,10)11/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 228.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethylsulfanyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 15259634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).