(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol

C13H15F3O2S — CID 10565557

IUPAC(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol
SMILESCCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-3-18-12(13(14,15)16)11(19-2)10(17)9-7-5-4-6-8-9/h4-8,10,17H,3H2,1-2H3/b12-11+
InChIKeyMIPUFUSUXXPFQS-VAWYXSNFSA-N
MW292.32 g/mol
LogP3.89
Rot. Bonds5

About (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol

(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol (PubChem CID 10565557) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol
PubChem CID10565557
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol
SMILESCCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-3-18-12(13(14,15)16)11(19-2)10(17)9-7-5-4-6-8-9/h4-8,10,17H,3H2,1-2H3/b12-11+
InChIKeyMIPUFUSUXXPFQS-VAWYXSNFSA-N
XLogP3.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methanesulfonyl-1-phenylethan-1-ol
CID 220240
3,3,3-Trifluoro-1-phenylpropan-1-ol
CID 15001607
3,3-Difluoro-1-phenylpropan-1-ol
CID 129919117
1-Phenyl-2-(methylthio)ethanol
CID 3014579
2,2-Difluoro-1-phenylbut-3-en-1-ol
CID 11126937
3,3-Difluoro-1-phenylprop-2-en-1-ol
CID 12651429
alpha-(1-Methyl-2,2,2-trifluoroethyl)benzenemethanol
CID 13217279
1-Phenyl-2-(trifluoromethoxy)ethan-1-ol
CID 54594557
(1S)-2,2-difluoro-1-phenylethan-1-ol
CID 12955761
1-{4-[(Trifluoromethyl)sulfanyl]phenyl}ethan-1-ol
CID 63896063
(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
CID 12684717
(R,S)-2,2-Difluoro-1-phenyl-but-3-en-1-ol
CID 11159702

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol?
The IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol (CID 10565557) is (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol.
What is the SMILES notation for (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol?
The canonical SMILES for (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol is CCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol?
The InChIKey is MIPUFUSUXXPFQS-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-3-18-12(13(14,15)16)11(19-2)10(17)9-7-5-4-6-8-9/h4-8,10,17H,3H2,1-2H3/b12-11+.
What are the key properties of (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol?
(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol has a molecular weight of 292.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol is sourced from PubChem (CID 10565557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).