[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene

C14H13F3OS — CID 10541190

IUPAC[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
SMILESCCO/C(=C(\C#Cc1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C14H13F3OS/c1-3-18-13(14(15,16)17)12(19-2)10-9-11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b13-12+
InChIKeyLNPTWHXYTJTAGI-OUKQBFOZSA-N
MW286.32 g/mol
LogP4.21
Rot. Bonds3

About [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene

[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene (PubChem CID 10541190) has the molecular formula C14H13F3OS and a molecular weight of 286.32 g/mol. Its IUPAC name is [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
PubChem CID10541190
Molecular FormulaC14H13F3OS
Molecular Weight286.32 g/mol
Exact Mass286.06
IUPAC Name[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
SMILESCCO/C(=C(\C#Cc1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C14H13F3OS/c1-3-18-13(14(15,16)17)12(19-2)10-9-11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b13-12+
InChIKeyLNPTWHXYTJTAGI-OUKQBFOZSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-ethoxy-5,5,6,6,6-pentafluorohex-3-enyl]benzene
CID 15651901
[(Z)-4-ethoxy-5,5,5-trifluoropent-3-enyl]benzene
CID 11021122
[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]benzene
CID 10878552
[(1E,3E,4E)-3-(1-ethoxy-2,2,2-trifluoroethylidene)nona-1,4-dienyl]benzene
CID 11131146
[(E)-4-ethoxy-5,5,5-trifluoropent-3-enyl]benzene
CID 134895147
[(Z)-3-ethoxy-4-(trifluoromethylsulfonyl)but-2-en-2-yl]benzene
CID 134932119
(3-Ethoxy-5,5,5-trifluoropent-1-ynyl)benzene
CID 166441574
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
(3-Ethoxy-4,4,4-trifluorobuta-1,2-dienyl)benzene
CID 10728032
[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene
CID 10728849
[(1E)-5-ethoxy-6,6,7,7,7-pentafluorohepta-1,3,4-trienyl]benzene
CID 10756876

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene?
The IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene (CID 10541190) is [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene.
What is the SMILES notation for [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene?
The canonical SMILES for [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene is CCO/C(=C(\C#Cc1ccccc1)SC)C(F)(F)F.
What is the InChIKey of [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene?
The InChIKey is LNPTWHXYTJTAGI-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H13F3OS/c1-3-18-13(14(15,16)17)12(19-2)10-9-11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b13-12+.
What are the key properties of [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene?
[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene has a molecular weight of 286.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene is sourced from PubChem (CID 10541190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).