(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol

C15H17F3O2S — CID 10829347

IUPAC(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O2S/c1-3-20-14(15(16,17)18)13(21-2)12(19)10-9-11-7-5-4-6-8-11/h4-10,12,19H,3H2,1-2H3/b10-9+,14-13+
InChIKeyHDNQKVSAJOCPMJ-LBSPPQMYSA-N
MW318.36 g/mol
LogP4.23
Rot. Bonds6

About (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol

(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol (PubChem CID 10829347) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
PubChem CID10829347
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O2S/c1-3-20-14(15(16,17)18)13(21-2)12(19)10-9-11-7-5-4-6-8-11/h4-10,12,19H,3H2,1-2H3/b10-9+,14-13+
InChIKeyHDNQKVSAJOCPMJ-LBSPPQMYSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.23
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-6,6,7,7,7-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
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-2-methylsulfanyl-1-phenylpent-2-en-1-ol
CID 10831148
[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
CID 100949766
4-Benzylsulfanyl-4-fluorocyclohexa-2,5-dien-1-ol
CID 68827371
3-Benzylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
CID 139666791
[(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
(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,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-4-methylsulfanyl-1-phenylhepta-1,4-dien-3-ol
CID 10523037

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol?
The IUPAC name of (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol (CID 10829347) is (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol.
What is the SMILES notation for (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol?
The canonical SMILES for (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol is CCO/C(=C(/SC)C(O)/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol?
The InChIKey is HDNQKVSAJOCPMJ-LBSPPQMYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-3-20-14(15(16,17)18)13(21-2)12(19)10-9-11-7-5-4-6-8-11/h4-10,12,19H,3H2,1-2H3/b10-9+,14-13+.
What are the key properties of (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol?
(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol has a molecular weight of 318.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol is sourced from PubChem (CID 10829347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).