4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene

C14H17F7S — CID 123610113

IUPAC4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C(C)C(C)=C(C=C(C)C(F)(C(F)(F)F)C(F)(F)F)SCC
InChIInChI=1S/C14H17F7S/c1-6-22-11(10(5)8(2)3)7-9(4)12(15,13(16,17)18)14(19,20)21/h7H,2,6H2,1,3-5H3
InChIKeyPINZIHPNRLLURW-UHFFFAOYSA-N
MW350.34 g/mol
LogP6.37
Rot. Bonds5

About 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene

4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene (PubChem CID 123610113) has the molecular formula C14H17F7S and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene.

Molecular Properties

Compound Name4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
PubChem CID123610113
Molecular FormulaC14H17F7S
Molecular Weight350.34 g/mol
Exact Mass350.09
IUPAC Name4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
SMILESC=C(C)C(C)=C(C=C(C)C(F)(C(F)(F)F)C(F)(F)F)SCC
InChIInChI=1S/C14H17F7S/c1-6-22-11(10(5)8(2)3)7-9(4)12(15,13(16,17)18)14(19,20)21/h7H,2,6H2,1,3-5H3
InChIKeyPINZIHPNRLLURW-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene with MolForge

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Related Compounds

(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685
3-Ethyl-4,4,5,5,5-pentafluoro-1-propylsulfanylpent-2-ene
CID 90955522
4,4,5,5,5-Pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
CID 90974987
1-Ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91003034
1,1,1-Trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
CID 91076316
1-Ethylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91233573
1-Propylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91339078
3-Ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 91374313
3-Ethyl-1-ethylsulfanyl-4,4,5,5,5-pentafluoropent-2-ene
CID 91587955
1-Ethylsulfanyl-4,4,5,5,5-pentafluoro-3-methylpent-2-ene
CID 91804152
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene?
The IUPAC name of 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene (CID 123610113) is 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene.
What is the SMILES notation for 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene?
The canonical SMILES for 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene is C=C(C)C(C)=C(C=C(C)C(F)(C(F)(F)F)C(F)(F)F)SCC.
What is the InChIKey of 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene?
The InChIKey is PINZIHPNRLLURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7S/c1-6-22-11(10(5)8(2)3)7-9(4)12(15,13(16,17)18)14(19,20)21/h7H,2,6H2,1,3-5H3.
What are the key properties of 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene?
4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene has a molecular weight of 350.34 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene is sourced from PubChem (CID 123610113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).