(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol

C17H21F5O2S — CID 10786243

IUPAC(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H21F5O2S/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+
InChIKeyFXNARAFEVGTBAU-WYMLVPIESA-N
MW384.41 g/mol
LogP5.63
Rot. Bonds6

About (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol

(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol (PubChem CID 10786243) has the molecular formula C17H21F5O2S and a molecular weight of 384.41 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
PubChem CID10786243
Molecular FormulaC17H21F5O2S
Molecular Weight384.41 g/mol
Exact Mass384.12
IUPAC Name(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H21F5O2S/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+
InChIKeyFXNARAFEVGTBAU-WYMLVPIESA-N
XLogP5.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 55.63
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

(Z,2R,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 11078503
(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)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
(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)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylselanylhept-4-en-3-ol
CID 10598779
(E,2R,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 11046227
(Z)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 15366634
(E,2S,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 101016076
(Z,2R,6S)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 101016077

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol?
The IUPAC name of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol (CID 10786243) is (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol is CCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol?
The InChIKey is FXNARAFEVGTBAU-WYMLVPIESA-N. The full InChI is InChI=1S/C17H21F5O2S/c1-5-24-14(16(18,19)17(20,21)22)12(13(23)15(2,3)4)25-11-9-7-6-8-10-11/h6-10,13,23H,5H2,1-4H3/b14-12+.
What are the key properties of (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol?
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol has a molecular weight of 384.41 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol is sourced from PubChem (CID 10786243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).