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

C11H11F3OS — CID 10800553

IUPAC[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyJOKOZGSCTLVWLX-CSKARUKUSA-N
MW248.27 g/mol
LogP4.22
Rot. Bonds4

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

[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (PubChem CID 10800553) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
PubChem CID10800553
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C/Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyJOKOZGSCTLVWLX-CSKARUKUSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 54.22
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-(phenylsulfanyl)propan-2-one
CID 13537623
2-((Phenylsulfanyl)methyl)oxirane
CID 11094998
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
((Methoxymethyl)thio)benzene
CID 542598
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(Phenylthio)tetrahydrofuran
CID 361776
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
3,4-Difluoro-4-phenylsulfanylbutan-2-one
CID 88706429

Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene (CID 10800553) is [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is CCO/C(=C/Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
The InChIKey is JOKOZGSCTLVWLX-CSKARUKUSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-2-15-10(11(12,13)14)8-16-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene?
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene has a molecular weight of 248.27 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 10800553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).