(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol

C16H21F3O2S — CID 10854172

IUPAC(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H21F3O2S/c1-5-21-14(16(17,18)19)12(13(20)15(2,3)4)22-11-9-7-6-8-10-11/h6-10,13,20H,5H2,1-4H3/b14-12+
InChIKeyUBDAFOJUDVAFTM-WYMLVPIESA-N
MW334.40 g/mol
LogP5.00
Rot. Bonds5

About (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol

(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol (PubChem CID 10854172) has the molecular formula C16H21F3O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
PubChem CID10854172
Molecular FormulaC16H21F3O2S
Molecular Weight334.40 g/mol
Exact Mass334.12
IUPAC Name(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H21F3O2S/c1-5-21-14(16(17,18)19)12(13(20)15(2,3)4)22-11-9-7-6-8-10-11/h6-10,13,20H,5H2,1-4H3/b14-12+
InChIKeyUBDAFOJUDVAFTM-WYMLVPIESA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
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'}

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Related Compounds

(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
CID 10709466
(Z,2R,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 11078503
(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)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
(E)-1,1-difluoro-1-phenylsulfanylpent-3-en-2-ol
CID 102468057
1-(Benzenesulfonyl)-1,1-difluoro-3,3-dimethylbutan-2-ol
CID 14291994
(E,2R,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 11046227
(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
(Z,2S,6R)-1,1,1,7,7,7-hexafluoro-4-phenylsulfanylhept-3-ene-2,6-diol
CID 101016078

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol?
The IUPAC name of (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol (CID 10854172) is (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol is CCO/C(=C(/Sc1ccccc1)C(O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol?
The InChIKey is UBDAFOJUDVAFTM-WYMLVPIESA-N. The full InChI is InChI=1S/C16H21F3O2S/c1-5-21-14(16(17,18)19)12(13(20)15(2,3)4)22-11-9-7-6-8-10-11/h6-10,13,20H,5H2,1-4H3/b14-12+.
What are the key properties of (E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol?
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol has a molecular weight of 334.40 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)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol is sourced from PubChem (CID 10854172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).