[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene

C13H15F3OS — CID 10660077

IUPAC[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
SMILESCCO/C(=C(\Cc1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C13H15F3OS/c1-3-17-12(13(14,15)16)11(18-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b12-11+
InChIKeyQKLSPXNGQFTOKJ-VAWYXSNFSA-N
MW276.32 g/mol
LogP4.40
Rot. Bonds5

About [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene

[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene (PubChem CID 10660077) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
PubChem CID10660077
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
SMILESCCO/C(=C(\Cc1ccccc1)SC)C(F)(F)F
InChIInChI=1S/C13H15F3OS/c1-3-17-12(13(14,15)16)11(18-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b12-11+
InChIKeyQKLSPXNGQFTOKJ-VAWYXSNFSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
[(Z)-4-ethoxy-5,5,6,6,6-pentafluorohex-3-enyl]benzene
CID 15651901
[(Z)-4-ethoxy-5,5,6,6,7,7,7-heptafluorohept-3-enyl]benzene
CID 15651902
[(Z)-4-ethoxy-5,5,5-trifluoropent-3-enyl]benzene
CID 11021122
1-(Trifluoromethylsulfanyl)ethylbenzene
CID 138973823
3-(Trifluoromethylsulfanyl)butylbenzene
CID 138974426
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
((E)-2-Ethoxy-1-trifluoromethyl-vinyl)-benzene
CID 10751192
(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
CID 25049747
[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
CID 10541190
[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]benzene
CID 10878552

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene?
The IUPAC name of [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene (CID 10660077) is [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene.
What is the SMILES notation for [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene?
The canonical SMILES for [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene is CCO/C(=C(\Cc1ccccc1)SC)C(F)(F)F.
What is the InChIKey of [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene?
The InChIKey is QKLSPXNGQFTOKJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-3-17-12(13(14,15)16)11(18-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/b12-11+.
What are the key properties of [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene?
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene has a molecular weight of 276.32 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene is sourced from PubChem (CID 10660077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).