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

C17H17F3O3S — CID 18363337

IUPACS-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
SMILESCC(=O)SC1COC(/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H17F3O3S/c1-12(21)24-15-10-22-16(23-11-15)5-3-2-4-13-6-8-14(9-7-13)17(18,19)20/h2-9,15-16H,10-11H2,1H3/b4-2+,5-3+
InChIKeyZUZYAAMPNIQHLX-ZUVMSYQZSA-N
MW358.38 g/mol
LogP4.30
Rot. Bonds4

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

S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate (PubChem CID 18363337) has the molecular formula C17H17F3O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
PubChem CID18363337
Molecular FormulaC17H17F3O3S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC NameS-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
SMILESCC(=O)SC1COC(/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H17F3O3S/c1-12(21)24-15-10-22-16(23-11-15)5-3-2-4-13-6-8-14(9-7-13)17(18,19)20/h2-9,15-16H,10-11H2,1H3/b4-2+,5-3+
InChIKeyZUZYAAMPNIQHLX-ZUVMSYQZSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate?
The IUPAC name of S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate (CID 18363337) is S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate.
What is the SMILES notation for S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate?
The canonical SMILES for S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate is CC(=O)SC1COC(/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate?
The InChIKey is ZUZYAAMPNIQHLX-ZUVMSYQZSA-N. The full InChI is InChI=1S/C17H17F3O3S/c1-12(21)24-15-10-22-16(23-11-15)5-3-2-4-13-6-8-14(9-7-13)17(18,19)20/h2-9,15-16H,10-11H2,1H3/b4-2+,5-3+.
What are the key properties of S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate?
S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate has a molecular weight of 358.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate is sourced from PubChem (CID 18363337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).