5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane

C14H13F3O2S — CID 20693005

IUPAC5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
SMILESCSC1COC(C#Cc2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C14H13F3O2S/c1-20-12-8-18-13(19-9-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-3,5-6,12-13H,8-9H2,1H3
InChIKeyYFCFVDLJOWIWKC-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.16
Rot. Bonds1

About 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane

5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane (PubChem CID 20693005) has the molecular formula C14H13F3O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
PubChem CID20693005
Molecular FormulaC14H13F3O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
SMILESCSC1COC(C#Cc2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C14H13F3O2S/c1-20-12-8-18-13(19-9-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-3,5-6,12-13H,8-9H2,1H3
InChIKeyYFCFVDLJOWIWKC-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-5-(acetylthio)-2-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]-1,3-dioxane
CID 15908214
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
2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692921
difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-lambda4-sulfane
CID 20692930
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
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
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033
5-methylsulfanyl-2-[(1E,3E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,3,5-trienyl]-1,3-dioxane
CID 20693043

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane (CID 20693005) is 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane is CSC1COC(C#Cc2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane?
The InChIKey is YFCFVDLJOWIWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2S/c1-20-12-8-18-13(19-9-12)7-4-10-2-5-11(6-3-10)14(15,16)17/h2-3,5-6,12-13H,8-9H2,1H3.
What are the key properties of 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane?
5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane has a molecular weight of 302.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane is sourced from PubChem (CID 20693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).