(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene

C11H15F3S — CID 166845422

IUPAC(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(C)SC
InChIInChI=1S/C11H15F3S/c1-5-10(9(3)15-4)7-6-8(2)11(12,13)14/h5-7,9H,1H2,2-4H3/b8-6+,10-7+
InChIKeyREDLHAVMALZXCI-NBANWCDVSA-N
MW236.30 g/mol
LogP4.36
Rot. Bonds4

About (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene

(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene (PubChem CID 166845422) has the molecular formula C11H15F3S and a molecular weight of 236.30 g/mol. Its IUPAC name is (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene
PubChem CID166845422
Molecular FormulaC11H15F3S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(C)SC
InChIInChI=1S/C11H15F3S/c1-5-10(9(3)15-4)7-6-8(2)11(12,13)14/h5-7,9H,1H2,2-4H3/b8-6+,10-7+
InChIKeyREDLHAVMALZXCI-NBANWCDVSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene (CID 166845422) is (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene is C=C/C(=C\C=C(/C)C(F)(F)F)C(C)SC.
What is the InChIKey of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene?
The InChIKey is REDLHAVMALZXCI-NBANWCDVSA-N. The full InChI is InChI=1S/C11H15F3S/c1-5-10(9(3)15-4)7-6-8(2)11(12,13)14/h5-7,9H,1H2,2-4H3/b8-6+,10-7+.
What are the key properties of (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene?
(3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene has a molecular weight of 236.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7,7-trifluoro-6-methyl-3-(1-methylsulfanylethyl)hepta-1,3,5-triene is sourced from PubChem (CID 166845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).