5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane

C17H21F3O2S — CID 163714891

IUPAC5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane
SMILESCSC1COC(CC/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H21F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h4,6-9,15-16H,3,5,10-11H2,1-2H3/b12-4+
InChIKeyKMLZEZCTTJZARV-UUILKARUSA-N
MW346.41 g/mol
LogP4.99
Rot. Bonds5

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

5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane (PubChem CID 163714891) has the molecular formula C17H21F3O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane
PubChem CID163714891
Molecular FormulaC17H21F3O2S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane
SMILESCSC1COC(CC/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H21F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h4,6-9,15-16H,3,5,10-11H2,1-2H3/b12-4+
InChIKeyKMLZEZCTTJZARV-UUILKARUSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
5-[4-(4,4-Difluorobut-3-enyl)phenyl]-2-propyl-1,3-dioxane
CID 20600018
2-[2-[4-(Trifluoromethyl)phenyl]ethyl]-1,3-dioxane
CID 20603161
2-[2-[3,5-Difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656598
2-[2-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[4-[3,5-Difluoro-4-(trifluoromethyl)phenyl]butyl]-5-propyl-1,3-dioxane
CID 20656707
2-[4-[3-Fluoro-4-(4-fluorobutyl)phenyl]butyl]-5-propyl-1,3-dioxane
CID 20656724
5-Propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20656964
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
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane (CID 163714891) is 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane is CSC1COC(CC/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane?
The InChIKey is KMLZEZCTTJZARV-UUILKARUSA-N. The full InChI is InChI=1S/C17H21F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h4,6-9,15-16H,3,5,10-11H2,1-2H3/b12-4+.
What are the key properties of 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane?
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane has a molecular weight of 346.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 163714891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).