(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol

C18H21F3O2S — CID 10808324

IUPAC(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C#CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H21F3O2S/c1-5-23-16(18(19,20)21)15(14(22)11-12-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,14,22H,5H2,1-4H3/b16-15+
InChIKeyBHJXPJBHXDAYJN-FOCLMDBBSA-N
MW358.43 g/mol
LogP5.00
Rot. Bonds5

About (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol

(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol (PubChem CID 10808324) has the molecular formula C18H21F3O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol.

Molecular Properties

Compound Name(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
PubChem CID10808324
Molecular FormulaC18H21F3O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C#CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H21F3O2S/c1-5-23-16(18(19,20)21)15(14(22)11-12-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,14,22H,5H2,1-4H3/b16-15+
InChIKeyBHJXPJBHXDAYJN-FOCLMDBBSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 10502637
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
CID 10854172
(E)-1,1-difluoro-1-phenylsulfanylpent-3-en-2-ol
CID 102468057
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
CID 10618503
(Z)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 15366634
[(Z)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfonylbenzene
CID 101011734

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol?
The IUPAC name of (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol (CID 10808324) is (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol.
What is the SMILES notation for (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol?
The canonical SMILES for (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol is CCO/C(=C(/Sc1ccccc1)C(O)C#CC(C)(C)C)C(F)(F)F.
What is the InChIKey of (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol?
The InChIKey is BHJXPJBHXDAYJN-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H21F3O2S/c1-5-23-16(18(19,20)21)15(14(22)11-12-17(2,3)4)24-13-9-7-6-8-10-13/h6-10,14,22H,5H2,1-4H3/b16-15+.
What are the key properties of (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol?
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol has a molecular weight of 358.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol is sourced from PubChem (CID 10808324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).