(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol

C16H17F5O2S — CID 10523037

IUPAC(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol
SMILESCCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O2S/c1-3-23-14(15(17,18)16(19,20)21)13(24-2)12(22)10-9-11-7-5-4-6-8-11/h4-10,12,22H,3H2,1-2H3/b10-9+,14-13+
InChIKeyRUBUUYYSHHKONK-LBSPPQMYSA-N
MW368.37 g/mol
LogP4.87
Rot. Bonds7

About (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol

(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol (PubChem CID 10523037) has the molecular formula C16H17F5O2S and a molecular weight of 368.37 g/mol. Its IUPAC name is (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol
PubChem CID10523037
Molecular FormulaC16H17F5O2S
Molecular Weight368.37 g/mol
Exact Mass368.09
IUPAC Name(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol
SMILESCCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5O2S/c1-3-23-14(15(17,18)16(19,20)21)13(24-2)12(22)10-9-11-7-5-4-6-8-11/h4-10,12,22H,3H2,1-2H3/b10-9+,14-13+
InChIKeyRUBUUYYSHHKONK-LBSPPQMYSA-N
XLogP4.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.87
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'}

Analyze (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol with MolForge

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Related Compounds

(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
(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanyl-1-phenylbut-2-en-1-ol
CID 10565557
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
CID 10829347
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol
CID 10831148
(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol
CID 139445363
[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
CID 142267506
3-Ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene
CID 158460241
(Z)-1-methylsulfanyl-1-phenylnon-1-en-4-yn-3-ol
CID 176429313
(Z)-5-ethoxy-6,6,6-trifluoro-1-phenylhex-4-en-1-yn-3-ol
CID 10492249
(1E,4Z)-5-ethoxy-6,6,7,7,7-pentafluoro-3-methyl-1-phenylhepta-1,4-dien-3-ol
CID 10544813

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol?
The IUPAC name of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol (CID 10523037) is (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol.
What is the SMILES notation for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol?
The canonical SMILES for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol is CCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol?
The InChIKey is RUBUUYYSHHKONK-LBSPPQMYSA-N. The full InChI is InChI=1S/C16H17F5O2S/c1-3-23-14(15(17,18)16(19,20)21)13(24-2)12(22)10-9-11-7-5-4-6-8-11/h4-10,12,22H,3H2,1-2H3/b10-9+,14-13+.
What are the key properties of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol?
(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol has a molecular weight of 368.37 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol is sourced from PubChem (CID 10523037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).