[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

C13H13F3OS — CID 11043976

IUPAC[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESC=CC(C)O/C(=C/Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3OS/c1-3-10(2)17-12(13(14,15)16)9-18-11-7-5-4-6-8-11/h3-10H,1H2,2H3/b12-9+
InChIKeyGRFFXWSCOLTTOX-FMIVXFBMSA-N
MW274.31 g/mol
LogP4.77
Rot. Bonds5

About [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (PubChem CID 11043976) has the molecular formula C13H13F3OS and a molecular weight of 274.31 g/mol. Its IUPAC name is [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
PubChem CID11043976
Molecular FormulaC13H13F3OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESC=CC(C)O/C(=C/Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3OS/c1-3-10(2)17-12(13(14,15)16)9-18-11-7-5-4-6-8-11/h3-10H,1H2,2H3/b12-9+
InChIKeyGRFFXWSCOLTTOX-FMIVXFBMSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10616154
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
1-Fluoro-4-[3-(2,2,3,3-tetrafluoropropoxy)propylsulfanyl]benzene
CID 162413512
[(Z)-2-iodo-3-prop-2-enoxyprop-1-enyl]sulfanylbenzene
CID 12176941
[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfanylbenzene
CID 14890215
[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
2-(Trifluoromethoxy)ethylsulfanylbenzene
CID 10513207
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
CID 10520431

Frequently Asked Questions

What is the IUPAC name of [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (CID 11043976) is [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is C=CC(C)O/C(=C/Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The InChIKey is GRFFXWSCOLTTOX-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H13F3OS/c1-3-10(2)17-12(13(14,15)16)9-18-11-7-5-4-6-8-11/h3-10H,1H2,2H3/b12-9+.
What are the key properties of [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene has a molecular weight of 274.31 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 11043976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).