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

C9H11F7S — CID 91412034

IUPAC3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
SMILESCCC(=CCSC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-3-6(4-5-17-2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3
InChIKeyDPKXJCLUJIALKQ-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.52
Rot. Bonds5

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

3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene (PubChem CID 91412034) has the molecular formula C9H11F7S and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene.

Molecular Properties

Compound Name3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
PubChem CID91412034
Molecular FormulaC9H11F7S
Molecular Weight284.24 g/mol
Exact Mass284.05
IUPAC Name3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
SMILESCCC(=CCSC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F7S/c1-3-6(4-5-17-2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3
InChIKeyDPKXJCLUJIALKQ-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-methylsulfanylhex-2-ene?
The IUPAC name of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene (CID 91412034) is 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene.
What is the SMILES notation for 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene?
The canonical SMILES for 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene is CCC(=CCSC)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-methylsulfanylhex-2-ene?
The InChIKey is DPKXJCLUJIALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7S/c1-3-6(4-5-17-2)7(10,11)8(12,13)9(14,15)16/h4H,3,5H2,1-2H3.
What are the key properties of 3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene?
3-ethyl-4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene has a molecular weight of 284.24 g/mol, XLogP of 4.52, 5 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-methylsulfanylhex-2-ene is sourced from PubChem (CID 91412034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).