5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione

C8H7F3O2S — CID 145158863

IUPAC5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione
SMILESC=CSC(=C)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c1-3-14-5(2)6(12)4-7(13)8(9,10)11/h3H,1-2,4H2
InChIKeyXWMKMXMZNQCTDP-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.47
Rot. Bonds5

About 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione

5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione (PubChem CID 145158863) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione.

Molecular Properties

Compound Name5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione
PubChem CID145158863
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione
SMILESC=CSC(=C)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c1-3-14-5(2)6(12)4-7(13)8(9,10)11/h3H,1-2,4H2
InChIKeyXWMKMXMZNQCTDP-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
1-ethenylsulfanyl-1-fluoroethene
CID 139914110
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CID 158271114
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
CID 175507509
CID 10250683
CID 10250683
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
(Z,5E)-5-ethylidene-1,1,1-trifluoro-8-methylnon-6-ene-2,4-dione
CID 143087164
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040

Frequently Asked Questions

What is the IUPAC name of 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione?
The IUPAC name of 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione (CID 145158863) is 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione.
What is the SMILES notation for 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione?
The canonical SMILES for 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione is C=CSC(=C)C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione?
The InChIKey is XWMKMXMZNQCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c1-3-14-5(2)6(12)4-7(13)8(9,10)11/h3H,1-2,4H2.
What are the key properties of 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione?
5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione has a molecular weight of 224.20 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenylsulfanyl-1,1,1-trifluorohex-5-ene-2,4-dione is sourced from PubChem (CID 145158863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).