S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate

C15H15F3O3S — CID 15908214

IUPACS-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate
SMILESCC(=O)SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H15F3O3S/c1-10(19)22-13-8-20-14(21-9-13)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-9H2,1H3/b7-4+
InChIKeyVEXQLNVNOYTUGN-QPJJXVBHSA-N
MW332.34 g/mol
LogP3.74
Rot. Bonds3

About S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate

S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate (PubChem CID 15908214) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate
PubChem CID15908214
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC NameS-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate
SMILESCC(=O)SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H15F3O3S/c1-10(19)22-13-8-20-14(21-9-13)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-9H2,1H3/b7-4+
InChIKeyVEXQLNVNOYTUGN-QPJJXVBHSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-5-(acetylthio)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]-1,3-butadien-1-yl]-1,3-dioxane
CID 18363337
(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 20692855
2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
CID 20692877
difluoromethylidene-fluoro-[4-[(E)-2-(5-methylsulfanyl-1,3-dioxan-2-yl)ethenyl]phenyl]-lambda4-sulfane
CID 20692890
2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692921
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-lambda4-sulfane
CID 20692931
difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-lambda4-sulfane
CID 20692936
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
CID 20693005
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxane
CID 20693006
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 20693029
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693030

Frequently Asked Questions

What is the IUPAC name of S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate?
The IUPAC name of S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate (CID 15908214) is S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate.
What is the SMILES notation for S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate?
The canonical SMILES for S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate is CC(=O)SC1COC(/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate?
The InChIKey is VEXQLNVNOYTUGN-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-10(19)22-13-8-20-14(21-9-13)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-9H2,1H3/b7-4+.
What are the key properties of S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate?
S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate has a molecular weight of 332.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate is sourced from PubChem (CID 15908214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).