ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate

C14H13F3O3S — CID 134835809

IUPACethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate
SMILESCCOC(=O)CS/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H13F3O3S/c1-2-20-13(19)9-21-11(8-12(18)14(15,16)17)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+
InChIKeyUMTDMBPEAZCAQL-DHZHZOJOSA-N
MW318.32 g/mol
LogP3.46
Rot. Bonds6

About ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate

ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate (PubChem CID 134835809) has the molecular formula C14H13F3O3S and a molecular weight of 318.32 g/mol. Its IUPAC name is ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate
PubChem CID134835809
Molecular FormulaC14H13F3O3S
Molecular Weight318.32 g/mol
Exact Mass318.05
IUPAC Nameethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate
SMILESCCOC(=O)CS/C(=C/C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H13F3O3S/c1-2-20-13(19)9-21-11(8-12(18)14(15,16)17)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+
InChIKeyUMTDMBPEAZCAQL-DHZHZOJOSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Methyl 3-(benzylthio)propionate
CID 220052
Methyl (benzylthio)acetate
CID 562502
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
1,1,1-Trifluoro-3-[(4-methylphenyl)methylsulfanyl]propan-2-one
CID 76313034
Ethyl 2-(4-methylbenzenecarbothioyl)sulfanylacetate
CID 14742986
2-(2-Acetoxyethyl)thio-2',4'-difluoroacetophenone
CID 10659915
2-(2-Acetoxyethylthio)-2,2,2',4'-tetrafluoroacetophenone
CID 10710064
Ethyl 2-(Benzylsulfanyl)acetate
CID 3344750
3-Benzylsulfanyl-1,1,1-trifluoropropan-2-one
CID 13537622
3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester
CID 5368264
ethyl (E)-4-benzylsulfanylbut-2-enoate
CID 12155113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate (CID 134835809) is ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate is CCOC(=O)CS/C(=C/C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate?
The InChIKey is UMTDMBPEAZCAQL-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13F3O3S/c1-2-20-13(19)9-21-11(8-12(18)14(15,16)17)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+.
What are the key properties of ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate?
ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate has a molecular weight of 318.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-enyl]sulfanylacetate is sourced from PubChem (CID 134835809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).