3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

C11H15F7S — CID 91064009

IUPAC3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3
InChIKeyVODYVGMISJAZCI-UHFFFAOYSA-N
MW312.29 g/mol
LogP5.30
Rot. Bonds7

About 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene

3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (PubChem CID 91064009) has the molecular formula C11H15F7S and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.

Molecular Properties

Compound Name3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
PubChem CID91064009
Molecular FormulaC11H15F7S
Molecular Weight312.29 g/mol
Exact Mass312.08
IUPAC Name3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
SMILESCCCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3
InChIKeyVODYVGMISJAZCI-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The IUPAC name of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene (CID 91064009) is 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene.
What is the SMILES notation for 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The canonical SMILES for 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is CCCSCC=C(CC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
The InChIKey is VODYVGMISJAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7S/c1-3-6-19-7-5-8(4-2)9(12,13)10(14,15)11(16,17)18/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene?
3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene has a molecular weight of 312.29 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene is sourced from PubChem (CID 91064009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).