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

C15H17F3O2S — CID 20692988

IUPAC5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
SMILESCSC1COC(/C(C)=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H17F3O2S/c1-10(14-19-8-13(21-2)9-20-14)7-11-3-5-12(6-4-11)15(16,17)18/h3-7,13-14H,8-9H2,1-2H3/b10-7+
InChIKeyJSKQYHJSAKJPGL-JXMROGBWSA-N
MW318.36 g/mol
LogP4.21
Rot. Bonds3

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

5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane (PubChem CID 20692988) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
PubChem CID20692988
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
SMILESCSC1COC(/C(C)=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H17F3O2S/c1-10(14-19-8-13(21-2)9-20-14)7-11-3-5-12(6-4-11)15(16,17)18/h3-7,13-14H,8-9H2,1-2H3/b10-7+
InChIKeyJSKQYHJSAKJPGL-JXMROGBWSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033
S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
CID 18363337
5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
CID 59972496
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxirane
CID 59001960
(4R)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxolan-2-ol
CID 102486493
N-tert-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79341054
(2R,3R)-2-(2,4-difluorophenyl)-1-(triazol-1-yl)-3-[[2-[(2E,4E)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-2-yl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 139707230
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
trimethyl-[(1E,5E)-1-[4-(trifluoromethyl)phenyl]-5-trimethylsilylhepta-1,5-dien-3-yn-2-yl]silane
CID 53310772
1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene
CID 44604603
N-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]methanimine
CID 175162135

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane (CID 20692988) is 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane is CSC1COC(/C(C)=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane?
The InChIKey is JSKQYHJSAKJPGL-JXMROGBWSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-10(14-19-8-13(21-2)9-20-14)7-11-3-5-12(6-4-11)15(16,17)18/h3-7,13-14H,8-9H2,1-2H3/b10-7+.
What are the key properties of 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane?
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane has a molecular weight of 318.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 20692988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).