[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene

C12H11F5OS — CID 100949763

IUPAC[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5OS/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyDERCXIPYCIVDJO-CSKARUKUSA-N
MW298.28 g/mol
LogP4.85
Rot. Bonds5

About [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene

[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene (PubChem CID 100949763) has the molecular formula C12H11F5OS and a molecular weight of 298.28 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene
PubChem CID100949763
Molecular FormulaC12H11F5OS
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5OS/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyDERCXIPYCIVDJO-CSKARUKUSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10616154
(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
CID 10709466
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
CID 10782507
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
Phenyl 1-(acetoxy)-3,3,3-trifluoropropyl sulfide
CID 14959284
3-Phenylsulfanyl-2,2-bis(trifluoromethyl)oxirane
CID 15514700

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene (CID 100949763) is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene is CCO/C(=C/Sc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene?
The InChIKey is DERCXIPYCIVDJO-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11F5OS/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene?
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene has a molecular weight of 298.28 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfanylbenzene is sourced from PubChem (CID 100949763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).