[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene

C15H19F3O2S — CID 100949766

IUPAC[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
SMILESCCOC(OCC)(/C(=C/c1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C15H19F3O2S/c1-4-19-14(20-5-2,15(16,17)18)13(21-3)11-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/b13-11-
InChIKeyYOAUIKBEHVTMNX-QBFSEMIESA-N
MW320.38 g/mol
LogP4.72
Rot. Bonds7

About [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene

[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene (PubChem CID 100949766) has the molecular formula C15H19F3O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene.

Molecular Properties

Compound Name[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
PubChem CID100949766
Molecular FormulaC15H19F3O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
SMILESCCOC(OCC)(/C(=C/c1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C15H19F3O2S/c1-4-19-14(20-5-2,15(16,17)18)13(21-3)11-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/b13-11-
InChIKeyYOAUIKBEHVTMNX-QBFSEMIESA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Trifluoromethyl)phenyl]-3-(tert-butoxycarbonyloxy)-1-propene
CID 11716409
(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
CID 10829347
ethyl [(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl] carbonate
CID 101252473
trans-5-(acetylthio)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]-1,3-butadien-1-yl]-1,3-dioxane
CID 18363337
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
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxane
CID 20693006
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
5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane
CID 20693044

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene?
The IUPAC name of [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene (CID 100949766) is [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene.
What is the SMILES notation for [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene?
The canonical SMILES for [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene is CCOC(OCC)(/C(=C/c1ccccc1)SC)C(F)(F)F.
What is the InChIKey of [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene?
The InChIKey is YOAUIKBEHVTMNX-QBFSEMIESA-N. The full InChI is InChI=1S/C15H19F3O2S/c1-4-19-14(20-5-2,15(16,17)18)13(21-3)11-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/b13-11-.
What are the key properties of [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene?
[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene has a molecular weight of 320.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene is sourced from PubChem (CID 100949766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).