[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene

C20H21F3O2S — CID 100949765

IUPAC[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene
SMILESCCOC(OCC)(/C(=C/c1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O2S/c1-3-24-19(25-4-2,20(21,22)23)18(15-16-11-7-5-8-12-16)26-17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15-
InChIKeyIVWBEHQOWPWWAF-SDXDJHTJSA-N
MW382.45 g/mol
LogP6.15
Rot. Bonds8

About [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene

[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene (PubChem CID 100949765) has the molecular formula C20H21F3O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene
PubChem CID100949765
Molecular FormulaC20H21F3O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene
SMILESCCOC(OCC)(/C(=C/c1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O2S/c1-3-24-19(25-4-2,20(21,22)23)18(15-16-11-7-5-8-12-16)26-17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15-
InChIKeyIVWBEHQOWPWWAF-SDXDJHTJSA-N
XLogP6.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 56.15
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

(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
CID 100949766
ethyl (2Z)-2-(3-fluorophenyl)sulfanyl-3-phenylpenta-2,4-dienoate
CID 141506835
ethyl (2E)-3-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylpenta-2,4-dienoate
CID 141506840
[(1Z,3E)-5-methoxy-1-phenylpenta-1,3-dien-2-yl]sulfanylbenzene
CID 101392254
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
CID 134936548
[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene
CID 11099757
[(E)-3-phenylprop-2-enyl] 2-fluoro-2-phenylsulfanylacetate
CID 11335653
1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene
CID 142868570
ethyl (E)-3-phenyl-3-phenylsulfanylprop-2-enoate
CID 12148050
2,2-diethyl-4-[(E)-1-(2-methylphenyl)sulfanyl-2-phenylethenyl]-1,3-dioxolane
CID 143862660

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The IUPAC name of [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene (CID 100949765) is [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene.
What is the SMILES notation for [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The canonical SMILES for [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene is CCOC(OCC)(/C(=C/c1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene?
The InChIKey is IVWBEHQOWPWWAF-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H21F3O2S/c1-3-24-19(25-4-2,20(21,22)23)18(15-16-11-7-5-8-12-16)26-17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15-.
What are the key properties of [(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene?
[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene has a molecular weight of 382.45 g/mol, XLogP of 6.15, 8 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-1-phenylbut-1-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 100949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).