(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C15H15F3O3S — CID 20692855

IUPAC(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSC1COC(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H15F3O3S/c1-22-12-8-20-14(21-9-12)13(19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-7,12,14H,8-9H2,1H3/b7-4+
InChIKeyWQIHVNCWVTUESM-QPJJXVBHSA-N
MW332.34 g/mol
LogP3.39
Rot. Bonds4

About (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 20692855) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID20692855
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSC1COC(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H15F3O3S/c1-22-12-8-20-14(21-9-12)13(19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-7,12,14H,8-9H2,1H3/b7-4+
InChIKeyWQIHVNCWVTUESM-QPJJXVBHSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.39
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

trans-5-(acetylthio)-2-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]-1,3-dioxane
CID 15908214
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
CID 20693005
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 20693029
S-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl] ethanethioate
CID 54388456
1-(5-Methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 73696985
5-Methylsulfanyl-2-[4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 73697112
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 153909954
(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
CID 160663185

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 20692855) is (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CSC1COC(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WQIHVNCWVTUESM-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-22-12-8-20-14(21-9-12)13(19)7-4-10-2-5-11(6-3-10)15(16,17)18/h2-7,12,14H,8-9H2,1H3/b7-4+.
What are the key properties of (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 332.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 20692855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).