[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene

C12H13F3OS2 — CID 10589891

IUPAC[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C(\SC)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c1-3-16-10(12(13,14)15)11(17-2)18-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyDCUVSVMXWSCFLT-ZHACJKMWSA-N
MW294.36 g/mol
LogP4.91
Rot. Bonds5

About [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene

[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene (PubChem CID 10589891) has the molecular formula C12H13F3OS2 and a molecular weight of 294.36 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
PubChem CID10589891
Molecular FormulaC12H13F3OS2
Molecular Weight294.36 g/mol
Exact Mass294.04
IUPAC Name[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C(\SC)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS2/c1-3-16-10(12(13,14)15)11(17-2)18-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+
InChIKeyDCUVSVMXWSCFLT-ZHACJKMWSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
Phenyl 1-(acetoxy)-3,3,3-trifluoropropyl sulfide
CID 14959284
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
[1,1,2-Trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
CID 134920795
1-Fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene
CID 162413512

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene (CID 10589891) is [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene is CCO/C(=C(\SC)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene?
The InChIKey is DCUVSVMXWSCFLT-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H13F3OS2/c1-3-16-10(12(13,14)15)11(17-2)18-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/b11-10+.
What are the key properties of [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene?
[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene has a molecular weight of 294.36 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 10589891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).