[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

C11H10BrF3OS — CID 10616154

IUPAC[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C(\Br)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3OS/c1-2-16-9(11(13,14)15)10(12)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+
InChIKeyLDRBUCORIVGDTO-MDZDMXLPSA-N
MW327.16 g/mol
LogP4.94
Rot. Bonds4

About [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene

[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (PubChem CID 10616154) has the molecular formula C11H10BrF3OS and a molecular weight of 327.16 g/mol. Its IUPAC name is [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
PubChem CID10616154
Molecular FormulaC11H10BrF3OS
Molecular Weight327.16 g/mol
Exact Mass325.96
IUPAC Name[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C(\Br)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3OS/c1-2-16-9(11(13,14)15)10(12)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+
InChIKeyLDRBUCORIVGDTO-MDZDMXLPSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 54.94
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

[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
Ethyl 2-bromo-2-fluoro-2-phenylsulfanylacetate
CID 13594878
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
(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
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
[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
2-(Trifluoromethoxy)ethylsulfanylbenzene
CID 10513207
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]sulfonylbenzene
CID 10520431
[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
CID 10589891

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (CID 10616154) is [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is CCO/C(=C(\Br)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The InChIKey is LDRBUCORIVGDTO-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-2-16-9(11(13,14)15)10(12)17-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+.
What are the key properties of [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene has a molecular weight of 327.16 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 10616154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).