(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol

C14H15F5O2S — CID 10831148

IUPAC(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol
SMILESCCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5O2S/c1-3-21-12(13(15,16)14(17,18)19)11(22-2)10(20)9-7-5-4-6-8-9/h4-8,10,20H,3H2,1-2H3/b12-11+
InChIKeySRAWKDUPOICMHG-VAWYXSNFSA-N
MW342.33 g/mol
LogP4.53
Rot. Bonds6

About (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol

(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol (PubChem CID 10831148) has the molecular formula C14H15F5O2S and a molecular weight of 342.33 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol
PubChem CID10831148
Molecular FormulaC14H15F5O2S
Molecular Weight342.33 g/mol
Exact Mass342.07
IUPAC Name(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol
SMILESCCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F5O2S/c1-3-21-12(13(15,16)14(17,18)19)11(22-2)10(20)9-7-5-4-6-8-9/h4-8,10,20H,3H2,1-2H3/b12-11+
InChIKeySRAWKDUPOICMHG-VAWYXSNFSA-N
XLogP4.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3014579
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2,2-Difluoro-1-phenylpropan-1-ol
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3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-phenyloctan-1-ol
CID 12120656
3,3,4,4,5,5,5-Heptafluoro-1-phenylpentan-1-ol
CID 13431581
1-(4-Fluorophenyl)-3,3,3-trifluoro-1-propanol
CID 61101581
3,4,4,4-Tetrafluoro-1-phenyl-3-(trifluoromethyl)butan-1-ol
CID 156763992
3,3,4,4,4-Pentafluoro-1-phenylbutan-1-ol
CID 156764178
alpha-(2,2,3,3,4,4,5,5,5-Nonafluoropentyl)benzenemethanol
CID 156765029
(2R)-1,1,1-Trifluoro-4-methoxy-4-phenyl-3-butene-2-ol
CID 9794630
(1S,3S)-4,4,4-trifluoro-1-phenylbutane-1,3-diol
CID 13809399

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol?
The IUPAC name of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol (CID 10831148) is (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol.
What is the SMILES notation for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol?
The canonical SMILES for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol is CCO/C(=C(/SC)C(O)c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol?
The InChIKey is SRAWKDUPOICMHG-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H15F5O2S/c1-3-21-12(13(15,16)14(17,18)19)11(22-2)10(20)9-7-5-4-6-8-9/h4-8,10,20H,3H2,1-2H3/b12-11+.
What are the key properties of (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol?
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol has a molecular weight of 342.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol is sourced from PubChem (CID 10831148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).