[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene

C12H13F3OS — CID 10849056

IUPAC[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
SMILESCCO/C(=C(\C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS/c1-3-16-11(12(13,14)15)9(2)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
InChIKeyGJBAZCFZLZLKCC-PKNBQFBNSA-N
MW262.30 g/mol
LogP4.61
Rot. Bonds4

About [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene

[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene (PubChem CID 10849056) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
PubChem CID10849056
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
SMILESCCO/C(=C(\C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3OS/c1-3-16-11(12(13,14)15)9(2)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
InChIKeyGJBAZCFZLZLKCC-PKNBQFBNSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.61
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

Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
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CID 11194757
S-phenyl (Z)-2-fluoro-3-methoxyprop-2-enethioate
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(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
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CID 13492164
1,1,2-Trifluoro-1-(phenylsulfanyl)pentan-3-one
CID 13492166
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051
1,1-Difluoroethylsulfanylbenzene
CID 71669251
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
Methyl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152844

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The IUPAC name of [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene (CID 10849056) is [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene is CCO/C(=C(\C)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
The InChIKey is GJBAZCFZLZLKCC-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-3-16-11(12(13,14)15)9(2)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+.
What are the key properties of [(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene?
[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene has a molecular weight of 262.30 g/mol, XLogP of 4.61, 4 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-trifluorobut-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 10849056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).