5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane

C15H17F3OS — CID 20693008

IUPAC5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
SMILESCSC1CCC(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H17F3OS/c1-20-14-9-8-13(19-10-14)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-10H2,1H3/b7-4+
InChIKeyOILLFMCWWBOSIF-QPJJXVBHSA-N
MW302.36 g/mol
LogP4.63
Rot. Bonds3

About 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane

5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane (PubChem CID 20693008) has the molecular formula C15H17F3OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
PubChem CID20693008
Molecular FormulaC15H17F3OS
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
SMILESCSC1CCC(/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C15H17F3OS/c1-20-14-9-8-13(19-10-14)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-10H2,1H3/b7-4+
InChIKeyOILLFMCWWBOSIF-QPJJXVBHSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
CID 10889861
4-fluoro-2-[(E)-2-(4-methylphenyl)ethenyl]oxane
CID 155927002
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 20692873
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
6,6-Difluoro-5-methyl-2-[2-(4-methylphenyl)ethyl]-2,3-dihydropyran
CID 54424133
2-[2-(2,4-Difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 73696999
5-Methylsulfanyl-2-[1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 73697074
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
CID 73697093
5-(Trifluoromethylsulfanyl)pentoxymethylbenzene
CID 118612415
4-[4-(3-fluoro-1-methoxypropyl)phenyl]-3,6-dihydro-2H-thiopyran
CID 129313581
4-fluoro-4-methyl-2-[(E)-2-phenylethenyl]oxane
CID 141732606
(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 142769198

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane?
The IUPAC name of 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane (CID 20693008) is 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane?
The canonical SMILES for 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane is CSC1CCC(/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane?
The InChIKey is OILLFMCWWBOSIF-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H17F3OS/c1-20-14-9-8-13(19-10-14)7-4-11-2-5-12(6-3-11)15(16,17)18/h2-7,13-14H,8-10H2,1H3/b7-4+.
What are the key properties of 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane?
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane has a molecular weight of 302.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane is sourced from PubChem (CID 20693008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).